1-(3-nitrophenyl)-N,N-dipropylethane-1,2-diamine

C14H23N3O2 — CID 82042716

IUPAC1-(3-nitrophenyl)-N,N-dipropylethane-1,2-diamine
SMILESCCCN(CCC)C(CN)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O2/c1-3-8-16(9-4-2)14(11-15)12-6-5-7-13(10-12)17(18)19/h5-7,10,14H,3-4,8-9,11,15H2,1-2H3
InChIKeyVMJLNWNGMRZMDF-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.72
Rot. Bonds8

About 1-(3-nitrophenyl)-N,N-dipropylethane-1,2-diamine

1-(3-nitrophenyl)-N,N-dipropylethane-1,2-diamine (PubChem CID 82042716) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-N,N-dipropylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-nitrophenyl)-N,N-dipropylethane-1,2-diamine
PubChem CID82042716
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name1-(3-nitrophenyl)-N,N-dipropylethane-1,2-diamine
SMILESCCCN(CCC)C(CN)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O2/c1-3-8-16(9-4-2)14(11-15)12-6-5-7-13(10-12)17(18)19/h5-7,10,14H,3-4,8-9,11,15H2,1-2H3
InChIKeyVMJLNWNGMRZMDF-UHFFFAOYSA-N
XLogP2.72
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.72
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-tert-butyl-N-ethyl-1-(3-nitrophenyl)ethane-1,2-diamine
CID 82042718
1-(3-nitrophenyl)butan-1-amine
CID 43200371
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 81493189
2-methyl-1-(3-nitrophenyl)pentan-1-amine
CID 107886414
2-(3-nitrophenyl)pentanamide
CID 142403572
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
2-(4-ethylpiperazin-1-yl)-2-(3-nitrophenyl)ethanamine
CID 82043498
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-N,N-dipropylethane-1,2-diamine?
The IUPAC name of 1-(3-nitrophenyl)-N,N-dipropylethane-1,2-diamine (CID 82042716) is 1-(3-nitrophenyl)-N,N-dipropylethane-1,2-diamine.
What is the SMILES notation for 1-(3-nitrophenyl)-N,N-dipropylethane-1,2-diamine?
The canonical SMILES for 1-(3-nitrophenyl)-N,N-dipropylethane-1,2-diamine is CCCN(CCC)C(CN)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-N,N-dipropylethane-1,2-diamine?
The InChIKey is VMJLNWNGMRZMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-3-8-16(9-4-2)14(11-15)12-6-5-7-13(10-12)17(18)19/h5-7,10,14H,3-4,8-9,11,15H2,1-2H3.
What are the key properties of 1-(3-nitrophenyl)-N,N-dipropylethane-1,2-diamine?
1-(3-nitrophenyl)-N,N-dipropylethane-1,2-diamine has a molecular weight of 265.36 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-N,N-dipropylethane-1,2-diamine is sourced from PubChem (CID 82042716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).