N-benzyl-N-ethyl-2-(4-nitrophenyl)ethanamine;1-(2-bromoethyl)-4-nitrobenzene;butylbenzene

C35H42BrN3O4 — CID 159001909

IUPACN-benzyl-N-ethyl-2-(4-nitrophenyl)ethanamine;1-(2-bromoethyl)-4-nitrobenzene;butylbenzene
SMILESCCCCc1ccccc1.CCN(CCc1ccc([N+](=O)[O-])cc1)Cc1ccccc1.O=[N+]([O-])c1ccc(CCBr)cc1
InChIInChI=1S/C17H20N2O2.C10H14.C8H8BrNO2/c1-2-18(14-16-6-4-3-5-7-16)13-12-15-8-10-17(11-9-15)19(20)21;1-2-3-7-10-8-5-4-6-9-10;9-6-5-7-1-3-8(4-2-7)10(11)12/h3-11H,2,12-14H2,1H3;4-6,8-9H,2-3,7H2,1H3;1-4H,5-6H2
InChIKeyJRLCHNJQZHMIDU-UHFFFAOYSA-N
MW648.64 g/mol
LogP9.22
Rot. Bonds13

About N-benzyl-N-ethyl-2-(4-nitrophenyl)ethanamine;1-(2-bromoethyl)-4-nitrobenzene;butylbenzene

N-benzyl-N-ethyl-2-(4-nitrophenyl)ethanamine;1-(2-bromoethyl)-4-nitrobenzene;butylbenzene (PubChem CID 159001909) has the molecular formula C35H42BrN3O4 and a molecular weight of 648.64 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-(4-nitrophenyl)ethanamine;1-(2-bromoethyl)-4-nitrobenzene;butylbenzene.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-(4-nitrophenyl)ethanamine;1-(2-bromoethyl)-4-nitrobenzene;butylbenzene
PubChem CID159001909
Molecular FormulaC35H42BrN3O4
Molecular Weight648.64 g/mol
Exact Mass647.24
IUPAC NameN-benzyl-N-ethyl-2-(4-nitrophenyl)ethanamine;1-(2-bromoethyl)-4-nitrobenzene;butylbenzene
SMILESCCCCc1ccccc1.CCN(CCc1ccc([N+](=O)[O-])cc1)Cc1ccccc1.O=[N+]([O-])c1ccc(CCBr)cc1
InChIInChI=1S/C17H20N2O2.C10H14.C8H8BrNO2/c1-2-18(14-16-6-4-3-5-7-16)13-12-15-8-10-17(11-9-15)19(20)21;1-2-3-7-10-8-5-4-6-9-10;9-6-5-7-1-3-8(4-2-7)10(11)12/h3-11H,2,12-14H2,1H3;4-6,8-9H,2-3,7H2,1H3;1-4H,5-6H2
InChIKeyJRLCHNJQZHMIDU-UHFFFAOYSA-N
XLogP9.22
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.64
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-ethyl-N-[(2-methylphenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 52681109
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
N-ethyl-3-(4-nitrophenyl)-N-propylpropan-1-amine
CID 68519226
bis(N-ethyl-N-[4-(4-nitrophenyl)butyl]octan-1-amine);oxalic acid
CID 173432190
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
N-(naphthalen-2-ylmethyl)-N-[(4-nitrophenyl)methyl]-3-phenylpropan-1-amine
CID 23881077
N-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 118070261
N,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid
CID 173432870
4-[2-[benzyl(ethyl)amino]ethyl]phenol
CID 82187934
N-[5-[benzyl(ethyl)amino]pentyl]-4-nitrobenzamide
CID 15741730
N-benzyl-4-nitro-N-(2-phenylethyl)benzamide
CID 26881227

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-(4-nitrophenyl)ethanamine;1-(2-bromoethyl)-4-nitrobenzene;butylbenzene?
The IUPAC name of N-benzyl-N-ethyl-2-(4-nitrophenyl)ethanamine;1-(2-bromoethyl)-4-nitrobenzene;butylbenzene (CID 159001909) is N-benzyl-N-ethyl-2-(4-nitrophenyl)ethanamine;1-(2-bromoethyl)-4-nitrobenzene;butylbenzene.
What is the SMILES notation for N-benzyl-N-ethyl-2-(4-nitrophenyl)ethanamine;1-(2-bromoethyl)-4-nitrobenzene;butylbenzene?
The canonical SMILES for N-benzyl-N-ethyl-2-(4-nitrophenyl)ethanamine;1-(2-bromoethyl)-4-nitrobenzene;butylbenzene is CCCCc1ccccc1.CCN(CCc1ccc([N+](=O)[O-])cc1)Cc1ccccc1.O=[N+]([O-])c1ccc(CCBr)cc1.
What is the InChIKey of N-benzyl-N-ethyl-2-(4-nitrophenyl)ethanamine;1-(2-bromoethyl)-4-nitrobenzene;butylbenzene?
The InChIKey is JRLCHNJQZHMIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2.C10H14.C8H8BrNO2/c1-2-18(14-16-6-4-3-5-7-16)13-12-15-8-10-17(11-9-15)19(20)21;1-2-3-7-10-8-5-4-6-9-10;9-6-5-7-1-3-8(4-2-7)10(11)12/h3-11H,2,12-14H2,1H3;4-6,8-9H,2-3,7H2,1H3;1-4H,5-6H2.
What are the key properties of N-benzyl-N-ethyl-2-(4-nitrophenyl)ethanamine;1-(2-bromoethyl)-4-nitrobenzene;butylbenzene?
N-benzyl-N-ethyl-2-(4-nitrophenyl)ethanamine;1-(2-bromoethyl)-4-nitrobenzene;butylbenzene has a molecular weight of 648.64 g/mol, XLogP of 9.22, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-(4-nitrophenyl)ethanamine;1-(2-bromoethyl)-4-nitrobenzene;butylbenzene is sourced from PubChem (CID 159001909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).