N'-(3-chloro-2-nitrophenyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine

C13H20ClN3O2 — CID 102995642

IUPACN'-(3-chloro-2-nitrophenyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine
SMILESCCN(CCCN(C)C)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H20ClN3O2/c1-4-16(10-6-9-15(2)3)12-8-5-7-11(14)13(12)17(18)19/h5,7-8H,4,6,9-10H2,1-3H3
InChIKeyGNDNPWZMRWXZRC-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.03
Rot. Bonds7

About N'-(3-chloro-2-nitrophenyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine

N'-(3-chloro-2-nitrophenyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine (PubChem CID 102995642) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.77 g/mol. Its IUPAC name is N'-(3-chloro-2-nitrophenyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-chloro-2-nitrophenyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine
PubChem CID102995642
Molecular FormulaC13H20ClN3O2
Molecular Weight285.77 g/mol
Exact Mass285.12
IUPAC NameN'-(3-chloro-2-nitrophenyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine
SMILESCCN(CCCN(C)C)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H20ClN3O2/c1-4-16(10-6-9-15(2)3)12-8-5-7-11(14)13(12)17(18)19/h5,7-8H,4,6,9-10H2,1-3H3
InChIKeyGNDNPWZMRWXZRC-UHFFFAOYSA-N
XLogP3.03
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.03
H-Bond Donors ≤ 50
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

3-chloro-N-(2-ethoxyethyl)-N-ethyl-2-nitroaniline
CID 113459306
2-(3-chloro-N-ethyl-2-nitroanilino)-N-methylacetamide
CID 113459274
N'-(3-chloro-2-nitrophenyl)-N'-methylpropane-1,3-diamine
CID 104839457
3-chloro-N-(cyclopropylmethyl)-2-nitro-N-propylaniline
CID 104838880
2-(3-chloro-2-nitro-N-propylanilino)acetic acid
CID 104835130
3-N-butyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 80754193
N'-[2-(2-aminobutyl)-3-chlorophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102998247
3-chloro-N-ethyl-N-(2-methylphenyl)-2-nitroaniline
CID 104838684
3-chloro-N-cyclopropyl-N-methyl-2-nitroaniline
CID 104838791
N-(3-chloro-2-nitrophenyl)-N-methylazetidin-3-amine
CID 104839405
3-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-2-nitroaniline
CID 104838908
3-(diethylamino)-2-nitrobenzoic acid
CID 115542009

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-2-nitrophenyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The IUPAC name of N'-(3-chloro-2-nitrophenyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine (CID 102995642) is N'-(3-chloro-2-nitrophenyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-(3-chloro-2-nitrophenyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-(3-chloro-2-nitrophenyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine is CCN(CCCN(C)C)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of N'-(3-chloro-2-nitrophenyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The InChIKey is GNDNPWZMRWXZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-4-16(10-6-9-15(2)3)12-8-5-7-11(14)13(12)17(18)19/h5,7-8H,4,6,9-10H2,1-3H3.
What are the key properties of N'-(3-chloro-2-nitrophenyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
N'-(3-chloro-2-nitrophenyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine has a molecular weight of 285.77 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-2-nitrophenyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 102995642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).