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

C15H24ClN3O2 — CID 43078532

IUPAC4-N-(2-chloro-4-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H24ClN3O2/c1-4-18(5-2)10-6-7-12(3)17-15-9-8-13(19(20)21)11-14(15)16/h8-9,11-12,17H,4-7,10H2,1-3H3
InChIKeyDNDPHASZTCTMCJ-UHFFFAOYSA-N
MW313.83 g/mol
LogP4.17
Rot. Bonds9

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

4-N-(2-chloro-4-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 43078532) has the molecular formula C15H24ClN3O2 and a molecular weight of 313.83 g/mol. Its IUPAC name is 4-N-(2-chloro-4-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-(2-chloro-4-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID43078532
Molecular FormulaC15H24ClN3O2
Molecular Weight313.83 g/mol
Exact Mass313.16
IUPAC Name4-N-(2-chloro-4-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H24ClN3O2/c1-4-18(5-2)10-6-7-12(3)17-15-9-8-13(19(20)21)11-14(15)16/h8-9,11-12,17H,4-7,10H2,1-3H3
InChIKeyDNDPHASZTCTMCJ-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

4-N-(3-chloro-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 104835675
2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine
CID 63731096
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
2-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 43078501
2-chloro-5-nitro-N-octan-2-ylaniline
CID 43718899
2-chloro-N-(3-ethylpentan-2-yl)-4-nitroaniline
CID 63837104
2-chloro-N-heptan-3-yl-4-nitroaniline
CID 63944330
3-(2-chloro-4-nitroanilino)butanamide
CID 115647560
4-N-(3-bromo-5-nitro-2-pyridinyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 79530972
N-hexan-2-yl-2-methyl-4-nitroaniline
CID 43785860
1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-trichlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride
CID 45043341

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloro-4-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of 4-N-(2-chloro-4-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine (CID 43078532) is 4-N-(2-chloro-4-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine.
What is the SMILES notation for 4-N-(2-chloro-4-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for 4-N-(2-chloro-4-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine is CCN(CC)CCCC(C)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 4-N-(2-chloro-4-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is DNDPHASZTCTMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O2/c1-4-18(5-2)10-6-7-12(3)17-15-9-8-13(19(20)21)11-14(15)16/h8-9,11-12,17H,4-7,10H2,1-3H3.
What are the key properties of 4-N-(2-chloro-4-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine?
4-N-(2-chloro-4-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-(2-chloro-4-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 43078532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).