4-N-(3-chloro-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine

C15H24ClN3O2 — CID 104835675

IUPAC4-N-(3-chloro-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C15H24ClN3O2/c1-4-18(5-2)11-7-8-12(3)17-14-10-6-9-13(16)15(14)19(20)21/h6,9-10,12,17H,4-5,7-8,11H2,1-3H3
InChIKeyGUEGBMQBEBGCLO-UHFFFAOYSA-N
MW313.83 g/mol
LogP4.17
Rot. Bonds9

About 4-N-(3-chloro-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine

4-N-(3-chloro-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 104835675) has the molecular formula C15H24ClN3O2 and a molecular weight of 313.83 g/mol. Its IUPAC name is 4-N-(3-chloro-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID104835675
Molecular FormulaC15H24ClN3O2
Molecular Weight313.83 g/mol
Exact Mass313.16
IUPAC Name4-N-(3-chloro-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C15H24ClN3O2/c1-4-18(5-2)11-7-8-12(3)17-14-10-6-9-13(16)15(14)19(20)21/h6,9-10,12,17H,4-5,7-8,11H2,1-3H3
InChIKeyGUEGBMQBEBGCLO-UHFFFAOYSA-N
XLogP4.17
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 54.17
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

3-chloro-N-hexan-2-yl-2-nitroaniline
CID 104835882
4-N-(2-chloro-4-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 43078532
3-chloro-2-nitro-N-pentan-3-ylaniline
CID 104835652
(4R)-1-N,1-N-diethyl-4-N-naphthalen-1-ylpentane-1,4-diamine
CID 129412307
1-N,1-N-diethyl-4-N-(4-fluoro-2-nitrophenyl)pentane-1,4-diamine
CID 115569605
4-N-(4-bromo-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 43082229
3-chloro-2-nitro-N-(1-pyrazol-1-ylpropan-2-yl)aniline
CID 104835805
3-fluoro-N-heptan-2-yl-2-nitroaniline
CID 55220443
3-chloro-N-[1-(3-chlorophenyl)ethyl]-2-nitroaniline
CID 104835777
3-hydrazinyl-N-(6-methylheptan-2-yl)-2-nitroaniline
CID 80897164
3-N-(3-hydrazinyl-2-nitrophenyl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 80904449
2-amino-3-[5-(diethylamino)pentan-2-ylamino]benzamide
CID 115544390

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of 4-N-(3-chloro-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine (CID 104835675) is 4-N-(3-chloro-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for 4-N-(3-chloro-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine is CCN(CC)CCCC(C)Nc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(3-chloro-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is GUEGBMQBEBGCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O2/c1-4-18(5-2)11-7-8-12(3)17-14-10-6-9-13(16)15(14)19(20)21/h6,9-10,12,17H,4-5,7-8,11H2,1-3H3.
What are the key properties of 4-N-(3-chloro-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine?
4-N-(3-chloro-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine has a molecular weight of 313.83 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 104835675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).