(1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine

C16H18ClN3O2 — CID 7834758

IUPAC(1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
SMILESCN(C)[C@@H](CNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C16H18ClN3O2/c1-19(2)16(12-6-4-3-5-7-12)11-18-15-9-8-13(20(21)22)10-14(15)17/h3-10,16,18H,11H2,1-2H3/t16-/m0/s1
InChIKeyFBFCAYIVOWOOGJ-INIZCTEOSA-N
MW319.79 g/mol
LogP3.96
Rot. Bonds6

About (1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine

(1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine (PubChem CID 7834758) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is (1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine.

Molecular Properties

Compound Name(1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
PubChem CID7834758
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name(1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
SMILESCN(C)[C@@H](CNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C16H18ClN3O2/c1-19(2)16(12-6-4-3-5-7-12)11-18-15-9-8-13(20(21)22)10-14(15)17/h3-10,16,18H,11H2,1-2H3/t16-/m0/s1
InChIKeyFBFCAYIVOWOOGJ-INIZCTEOSA-N
XLogP3.96
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-(2-chloro-4-nitrophenyl)-1-phenylethane-1,2-diamine
CID 63120881
N'-(2-chloro-4-nitrophenyl)-1-phenylpropane-1,3-diamine
CID 80505446
2-chloro-5-nitro-N-(2-phenylpropyl)aniline
CID 43718780
(2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile
CID 95785203
1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-4-nitrophenyl)ethane-1,2-diamine
CID 78868561
(2R)-N-(2-bromo-4-nitrophenyl)-2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-phenylacetamide
CID 25361593
3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid
CID 81066254
2-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-5-nitrobenzonitrile
CID 7922904
N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine
CID 56575945
2-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-nitroaniline
CID 60504324
N'-(3-fluoro-2-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 60578967
(2S)-1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol
CID 7104383

Frequently Asked Questions

What is the IUPAC name of (1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine?
The IUPAC name of (1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine (CID 7834758) is (1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine.
What is the SMILES notation for (1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine?
The canonical SMILES for (1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine is CN(C)[C@@H](CNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1.
What is the InChIKey of (1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine?
The InChIKey is FBFCAYIVOWOOGJ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-19(2)16(12-6-4-3-5-7-12)11-18-15-9-8-13(20(21)22)10-14(15)17/h3-10,16,18H,11H2,1-2H3/t16-/m0/s1.
What are the key properties of (1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine?
(1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine has a molecular weight of 319.79 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine is sourced from PubChem (CID 7834758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).