N-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine

C14H22ClN3O2 — CID 62101903

IUPACN-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22ClN3O2/c1-3-17(4-2)9-5-8-16-11-12-6-7-13(15)10-14(12)18(19)20/h6-7,10,16H,3-5,8-9,11H2,1-2H3
InChIKeyIPLDLIUCUZWAQP-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.07
Rot. Bonds9

About N-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine

N-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 62101903) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine
PubChem CID62101903
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC NameN-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22ClN3O2/c1-3-17(4-2)9-5-8-16-11-12-6-7-13(15)10-14(12)18(19)20/h6-7,10,16H,3-5,8-9,11H2,1-2H3
InChIKeyIPLDLIUCUZWAQP-UHFFFAOYSA-N
XLogP3.07
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-[(4-chloro-2-nitrophenyl)methylamino]butanal
CID 173091645
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine
CID 62101742
N-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine
CID 107815056
4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid
CID 62101444
N-[(4-chloro-2-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518638
5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol
CID 106160258
N-[(4-chloro-2-nitrophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62843095
N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760058
N-[(5-chloro-2-nitrophenyl)methyl]hexan-1-amine
CID 78998811
N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103461195
1-N-[(4-chloro-2-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 62101769
N-[(4-chloro-2-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 106104717

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine (CID 62101903) is N-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is IPLDLIUCUZWAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-3-17(4-2)9-5-8-16-11-12-6-7-13(15)10-14(12)18(19)20/h6-7,10,16H,3-5,8-9,11H2,1-2H3.
What are the key properties of N-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine?
N-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 299.80 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 62101903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).