N-(naphthalen-2-ylmethyl)-N-[(4-nitrophenyl)methyl]-3-phenylpropan-1-amine

C27H26N2O2 — CID 23881077

IUPACN-(naphthalen-2-ylmethyl)-N-[(4-nitrophenyl)methyl]-3-phenylpropan-1-amine
SMILESO=[N+]([O-])c1ccc(CN(CCCc2ccccc2)Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C27H26N2O2/c30-29(31)27-16-13-23(14-17-27)20-28(18-6-9-22-7-2-1-3-8-22)21-24-12-15-25-10-4-5-11-26(25)19-24/h1-5,7-8,10-17,19H,6,9,18,20-21H2
InChIKeyZQGCZLBSFXGACT-UHFFFAOYSA-N
MW410.52 g/mol
LogP6.38
Rot. Bonds9

About N-(naphthalen-2-ylmethyl)-N-[(4-nitrophenyl)methyl]-3-phenylpropan-1-amine

N-(naphthalen-2-ylmethyl)-N-[(4-nitrophenyl)methyl]-3-phenylpropan-1-amine (PubChem CID 23881077) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-(naphthalen-2-ylmethyl)-N-[(4-nitrophenyl)methyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-(naphthalen-2-ylmethyl)-N-[(4-nitrophenyl)methyl]-3-phenylpropan-1-amine
PubChem CID23881077
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC NameN-(naphthalen-2-ylmethyl)-N-[(4-nitrophenyl)methyl]-3-phenylpropan-1-amine
SMILESO=[N+]([O-])c1ccc(CN(CCCc2ccccc2)Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C27H26N2O2/c30-29(31)27-16-13-23(14-17-27)20-28(18-6-9-22-7-2-1-3-8-22)21-24-12-15-25-10-4-5-11-26(25)19-24/h1-5,7-8,10-17,19H,6,9,18,20-21H2
InChIKeyZQGCZLBSFXGACT-UHFFFAOYSA-N
XLogP6.38
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

N,N-dibenzyl-2-(4-nitrophenyl)ethanamine
CID 11057117
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
N,N-dibenzyl-3-phenylpropan-1-amine
CID 3867567
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]-3-phenylpropan-1-amine
CID 23794044
N-benzyl-N-ethyl-2-(4-nitrophenyl)ethanamine;1-(2-bromoethyl)-4-nitrobenzene;butylbenzene
CID 159001909
N-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 118070261
N-[[4-(aminomethyl)phenyl]methyl]-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)propan-1-amine
CID 142934474
N,N-dibenzyl-2-phenylethanamine;2,4,6-trinitrophenol
CID 44888021
N-ethyl-3-(4-nitrophenyl)-N-propylpropan-1-amine
CID 68519226
N-benzyl-4-nitro-N-(2-phenylethyl)benzamide
CID 26881227
N-benzyl-2-(1H-indol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 138903568
N-[(4-methoxyphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]benzamide
CID 10938001

Frequently Asked Questions

What is the IUPAC name of N-(naphthalen-2-ylmethyl)-N-[(4-nitrophenyl)methyl]-3-phenylpropan-1-amine?
The IUPAC name of N-(naphthalen-2-ylmethyl)-N-[(4-nitrophenyl)methyl]-3-phenylpropan-1-amine (CID 23881077) is N-(naphthalen-2-ylmethyl)-N-[(4-nitrophenyl)methyl]-3-phenylpropan-1-amine.
What is the SMILES notation for N-(naphthalen-2-ylmethyl)-N-[(4-nitrophenyl)methyl]-3-phenylpropan-1-amine?
The canonical SMILES for N-(naphthalen-2-ylmethyl)-N-[(4-nitrophenyl)methyl]-3-phenylpropan-1-amine is O=[N+]([O-])c1ccc(CN(CCCc2ccccc2)Cc2ccc3ccccc3c2)cc1.
What is the InChIKey of N-(naphthalen-2-ylmethyl)-N-[(4-nitrophenyl)methyl]-3-phenylpropan-1-amine?
The InChIKey is ZQGCZLBSFXGACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c30-29(31)27-16-13-23(14-17-27)20-28(18-6-9-22-7-2-1-3-8-22)21-24-12-15-25-10-4-5-11-26(25)19-24/h1-5,7-8,10-17,19H,6,9,18,20-21H2.
What are the key properties of N-(naphthalen-2-ylmethyl)-N-[(4-nitrophenyl)methyl]-3-phenylpropan-1-amine?
N-(naphthalen-2-ylmethyl)-N-[(4-nitrophenyl)methyl]-3-phenylpropan-1-amine has a molecular weight of 410.52 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(naphthalen-2-ylmethyl)-N-[(4-nitrophenyl)methyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 23881077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).