2-[benzyl-[(4-nitrophenyl)methyl]amino]ethanol;N-methyl-N-[(4-nitrophenyl)methyl]-2-phenylethanamine;N-[(4-nitrophenyl)methyl]-N-(pyridin-2-ylmethyl)heptan-3-amine

C52H63N7O7 — CID 157371830

IUPAC2-[benzyl-[(4-nitrophenyl)methyl]amino]ethanol;N-methyl-N-[(4-nitrophenyl)methyl]-2-phenylethanamine;N-[(4-nitrophenyl)methyl]-N-(pyridin-2-ylmethyl)heptan-3-amine
SMILESCCCCC(CC)N(Cc1ccc([N+](=O)[O-])cc1)Cc1ccccn1.CN(CCc1ccccc1)Cc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(CN(CCO)Cc2ccccc2)cc1
InChIInChI=1S/C20H27N3O2.C16H18N2O3.C16H18N2O2/c1-3-5-9-19(4-2)22(16-18-8-6-7-14-21-18)15-17-10-12-20(13-11-17)23(24)25;19-11-10-17(12-14-4-2-1-3-5-14)13-15-6-8-16(9-7-15)18(20)21;1-17(12-11-14-5-3-2-4-6-14)13-15-7-9-16(10-8-15)18(19)20/h6-8,10-14,19H,3-5,9,15-16H2,1-2H3;1-9,19H,10-13H2;2-10H,11-13H2,1H3
InChIKeyBJVYCZIFJBHNLS-UHFFFAOYSA-N
MW898.12 g/mol
LogP10.82
Rot. Bonds23

About 2-[benzyl-[(4-nitrophenyl)methyl]amino]ethanol;N-methyl-N-[(4-nitrophenyl)methyl]-2-phenylethanamine;N-[(4-nitrophenyl)methyl]-N-(pyridin-2-ylmethyl)heptan-3-amine

2-[benzyl-[(4-nitrophenyl)methyl]amino]ethanol;N-methyl-N-[(4-nitrophenyl)methyl]-2-phenylethanamine;N-[(4-nitrophenyl)methyl]-N-(pyridin-2-ylmethyl)heptan-3-amine (PubChem CID 157371830) has the molecular formula C52H63N7O7 and a molecular weight of 898.12 g/mol. Its IUPAC name is 2-[benzyl-[(4-nitrophenyl)methyl]amino]ethanol;N-methyl-N-[(4-nitrophenyl)methyl]-2-phenylethanamine;N-[(4-nitrophenyl)methyl]-N-(pyridin-2-ylmethyl)heptan-3-amine.

Molecular Properties

Compound Name2-[benzyl-[(4-nitrophenyl)methyl]amino]ethanol;N-methyl-N-[(4-nitrophenyl)methyl]-2-phenylethanamine;N-[(4-nitrophenyl)methyl]-N-(pyridin-2-ylmethyl)heptan-3-amine
PubChem CID157371830
Molecular FormulaC52H63N7O7
Molecular Weight898.12 g/mol
Exact Mass897.48
IUPAC Name2-[benzyl-[(4-nitrophenyl)methyl]amino]ethanol;N-methyl-N-[(4-nitrophenyl)methyl]-2-phenylethanamine;N-[(4-nitrophenyl)methyl]-N-(pyridin-2-ylmethyl)heptan-3-amine
SMILESCCCCC(CC)N(Cc1ccc([N+](=O)[O-])cc1)Cc1ccccn1.CN(CCc1ccccc1)Cc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(CN(CCO)Cc2ccccc2)cc1
InChIInChI=1S/C20H27N3O2.C16H18N2O3.C16H18N2O2/c1-3-5-9-19(4-2)22(16-18-8-6-7-14-21-18)15-17-10-12-20(13-11-17)23(24)25;19-11-10-17(12-14-4-2-1-3-5-14)13-15-6-8-16(9-7-15)18(20)21;1-17(12-11-14-5-3-2-4-6-14)13-15-7-9-16(10-8-15)18(19)20/h6-8,10-14,19H,3-5,9,15-16H2,1-2H3;1-9,19H,10-13H2;2-10H,11-13H2,1H3
InChIKeyBJVYCZIFJBHNLS-UHFFFAOYSA-N
XLogP10.82
TPSA172.26 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.12
LogP ≤ 510.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[heptan-3-yl(pyridin-2-ylmethyl)amino]methyl]aniline
CID 23507494
N,N-dibenzyl-2-(4-nitrophenyl)ethanamine
CID 11057117
4-nitro-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 121084464
N-benzyl-N-ethyl-2-(4-nitrophenyl)ethanamine;1-(2-bromoethyl)-4-nitrobenzene;butylbenzene
CID 159001909
2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
CID 136730929
N-benzyl-N-methyl-2-pyridin-2-ylethanamine;oxalic acid
CID 17384893
2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid
CID 118327152
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
1-(4-dodecylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 70525821
3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol
CID 141224806
2-[benzyl(2-ethylhexyl)amino]ethanol
CID 55192095
ethane;2-[2-hydroxyethyl(methyl)amino]ethanol;nitrobenzene
CID 90851100

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(4-nitrophenyl)methyl]amino]ethanol;N-methyl-N-[(4-nitrophenyl)methyl]-2-phenylethanamine;N-[(4-nitrophenyl)methyl]-N-(pyridin-2-ylmethyl)heptan-3-amine?
The IUPAC name of 2-[benzyl-[(4-nitrophenyl)methyl]amino]ethanol;N-methyl-N-[(4-nitrophenyl)methyl]-2-phenylethanamine;N-[(4-nitrophenyl)methyl]-N-(pyridin-2-ylmethyl)heptan-3-amine (CID 157371830) is 2-[benzyl-[(4-nitrophenyl)methyl]amino]ethanol;N-methyl-N-[(4-nitrophenyl)methyl]-2-phenylethanamine;N-[(4-nitrophenyl)methyl]-N-(pyridin-2-ylmethyl)heptan-3-amine.
What is the SMILES notation for 2-[benzyl-[(4-nitrophenyl)methyl]amino]ethanol;N-methyl-N-[(4-nitrophenyl)methyl]-2-phenylethanamine;N-[(4-nitrophenyl)methyl]-N-(pyridin-2-ylmethyl)heptan-3-amine?
The canonical SMILES for 2-[benzyl-[(4-nitrophenyl)methyl]amino]ethanol;N-methyl-N-[(4-nitrophenyl)methyl]-2-phenylethanamine;N-[(4-nitrophenyl)methyl]-N-(pyridin-2-ylmethyl)heptan-3-amine is CCCCC(CC)N(Cc1ccc([N+](=O)[O-])cc1)Cc1ccccn1.CN(CCc1ccccc1)Cc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(CN(CCO)Cc2ccccc2)cc1.
What is the InChIKey of 2-[benzyl-[(4-nitrophenyl)methyl]amino]ethanol;N-methyl-N-[(4-nitrophenyl)methyl]-2-phenylethanamine;N-[(4-nitrophenyl)methyl]-N-(pyridin-2-ylmethyl)heptan-3-amine?
The InChIKey is BJVYCZIFJBHNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.C16H18N2O3.C16H18N2O2/c1-3-5-9-19(4-2)22(16-18-8-6-7-14-21-18)15-17-10-12-20(13-11-17)23(24)25;19-11-10-17(12-14-4-2-1-3-5-14)13-15-6-8-16(9-7-15)18(20)21;1-17(12-11-14-5-3-2-4-6-14)13-15-7-9-16(10-8-15)18(19)20/h6-8,10-14,19H,3-5,9,15-16H2,1-2H3;1-9,19H,10-13H2;2-10H,11-13H2,1H3.
What are the key properties of 2-[benzyl-[(4-nitrophenyl)methyl]amino]ethanol;N-methyl-N-[(4-nitrophenyl)methyl]-2-phenylethanamine;N-[(4-nitrophenyl)methyl]-N-(pyridin-2-ylmethyl)heptan-3-amine?
2-[benzyl-[(4-nitrophenyl)methyl]amino]ethanol;N-methyl-N-[(4-nitrophenyl)methyl]-2-phenylethanamine;N-[(4-nitrophenyl)methyl]-N-(pyridin-2-ylmethyl)heptan-3-amine has a molecular weight of 898.12 g/mol, XLogP of 10.82, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(4-nitrophenyl)methyl]amino]ethanol;N-methyl-N-[(4-nitrophenyl)methyl]-2-phenylethanamine;N-[(4-nitrophenyl)methyl]-N-(pyridin-2-ylmethyl)heptan-3-amine is sourced from PubChem (CID 157371830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).