N'-[3-[(4-propan-2-ylphenyl)methylamino]propyl]butane-1,4-diamine

C17H31N3 — CID 58965144

IUPACN'-[3-[(4-propan-2-ylphenyl)methylamino]propyl]butane-1,4-diamine
SMILESCC(C)c1ccc(CNCCCNCCCCN)cc1
InChIInChI=1S/C17H31N3/c1-15(2)17-8-6-16(7-9-17)14-20-13-5-12-19-11-4-3-10-18/h6-9,15,19-20H,3-5,10-14,18H2,1-2H3
InChIKeyJRDSWAUXKBDANU-UHFFFAOYSA-N
MW277.46 g/mol
LogP2.62
Rot. Bonds11

About N'-[3-[(4-propan-2-ylphenyl)methylamino]propyl]butane-1,4-diamine

N'-[3-[(4-propan-2-ylphenyl)methylamino]propyl]butane-1,4-diamine (PubChem CID 58965144) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is N'-[3-[(4-propan-2-ylphenyl)methylamino]propyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[3-[(4-propan-2-ylphenyl)methylamino]propyl]butane-1,4-diamine
PubChem CID58965144
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC NameN'-[3-[(4-propan-2-ylphenyl)methylamino]propyl]butane-1,4-diamine
SMILESCC(C)c1ccc(CNCCCNCCCCN)cc1
InChIInChI=1S/C17H31N3/c1-15(2)17-8-6-16(7-9-17)14-20-13-5-12-19-11-4-3-10-18/h6-9,15,19-20H,3-5,10-14,18H2,1-2H3
InChIKeyJRDSWAUXKBDANU-UHFFFAOYSA-N
XLogP2.62
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-iodo-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine
CID 106844555
N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine;hydrochloride
CID 17331857
2-fluoro-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 80695833
N'-[[4-[(3-aminopropylamino)methyl]phenyl]methyl]propane-1,3-diamine
CID 10106170
5-methylsulfanyl-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine
CID 114126756
4-[(4-propan-2-ylphenyl)methylamino]butanamide
CID 60863561
4-chloro-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine
CID 106122009
N'-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]propane-1,3-diamine
CID 113410382
N'-[(4-fluorophenyl)methyl]butane-1,4-diamine
CID 11140144
N'-[(4-butan-2-ylphenyl)methyl]ethane-1,2-diamine
CID 115195281
4-[[(4-propan-2-ylphenyl)methylamino]methyl]aniline
CID 115212458
4-(2-methoxyethoxy)-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine
CID 115600157

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(4-propan-2-ylphenyl)methylamino]propyl]butane-1,4-diamine?
The IUPAC name of N'-[3-[(4-propan-2-ylphenyl)methylamino]propyl]butane-1,4-diamine (CID 58965144) is N'-[3-[(4-propan-2-ylphenyl)methylamino]propyl]butane-1,4-diamine.
What is the SMILES notation for N'-[3-[(4-propan-2-ylphenyl)methylamino]propyl]butane-1,4-diamine?
The canonical SMILES for N'-[3-[(4-propan-2-ylphenyl)methylamino]propyl]butane-1,4-diamine is CC(C)c1ccc(CNCCCNCCCCN)cc1.
What is the InChIKey of N'-[3-[(4-propan-2-ylphenyl)methylamino]propyl]butane-1,4-diamine?
The InChIKey is JRDSWAUXKBDANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-15(2)17-8-6-16(7-9-17)14-20-13-5-12-19-11-4-3-10-18/h6-9,15,19-20H,3-5,10-14,18H2,1-2H3.
What are the key properties of N'-[3-[(4-propan-2-ylphenyl)methylamino]propyl]butane-1,4-diamine?
N'-[3-[(4-propan-2-ylphenyl)methylamino]propyl]butane-1,4-diamine has a molecular weight of 277.46 g/mol, XLogP of 2.62, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(4-propan-2-ylphenyl)methylamino]propyl]butane-1,4-diamine is sourced from PubChem (CID 58965144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).