N'-[(1-methylcyclopentyl)methyl]-1-phenylbutane-1,4-diamine

C17H28N2 — CID 63831434

IUPACN'-[(1-methylcyclopentyl)methyl]-1-phenylbutane-1,4-diamine
SMILESCC1(CNCCCC(N)c2ccccc2)CCCC1
InChIInChI=1S/C17H28N2/c1-17(11-5-6-12-17)14-19-13-7-10-16(18)15-8-3-2-4-9-15/h2-4,8-9,16,19H,5-7,10-14,18H2,1H3
InChIKeyTXPPVJQRJCQUCO-UHFFFAOYSA-N
MW260.42 g/mol
LogP3.64
Rot. Bonds7

About N'-[(1-methylcyclopentyl)methyl]-1-phenylbutane-1,4-diamine

N'-[(1-methylcyclopentyl)methyl]-1-phenylbutane-1,4-diamine (PubChem CID 63831434) has the molecular formula C17H28N2 and a molecular weight of 260.42 g/mol. Its IUPAC name is N'-[(1-methylcyclopentyl)methyl]-1-phenylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[(1-methylcyclopentyl)methyl]-1-phenylbutane-1,4-diamine
PubChem CID63831434
Molecular FormulaC17H28N2
Molecular Weight260.42 g/mol
Exact Mass260.23
IUPAC NameN'-[(1-methylcyclopentyl)methyl]-1-phenylbutane-1,4-diamine
SMILESCC1(CNCCCC(N)c2ccccc2)CCCC1
InChIInChI=1S/C17H28N2/c1-17(11-5-6-12-17)14-19-13-7-10-16(18)15-8-3-2-4-9-15/h2-4,8-9,16,19H,5-7,10-14,18H2,1H3
InChIKeyTXPPVJQRJCQUCO-UHFFFAOYSA-N
XLogP3.64
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-benzyl-1-phenylbutane-1,4-diamine
CID 55204537
N-[(1-methylcyclopentyl)methyl]-2-phenylsulfanylethanamine
CID 79222635
1-phenyl-N'-(2,2,3,3-tetramethylcyclopropyl)butane-1,4-diamine
CID 79351012
N'-cyclopentyl-1-phenylbutane-1,4-diamine
CID 63321714
N'-[(1-methylcyclobutyl)methyl]-1-(4-methylphenyl)ethane-1,2-diamine
CID 106313172
1-phenyl-N'-(5,5,5-trifluoropentyl)butane-1,4-diamine
CID 115520442
N-[(1-methylcyclobutyl)methyl]-1-phenylmethanamine
CID 103735802
N'-(7-methyloctyl)-1-phenylpropane-1,3-diamine
CID 107815640
N'-(2-ethylcyclopropyl)-1-phenylbutane-1,4-diamine
CID 114108419
1-phenylhexan-1-amine;hydrochloride
CID 3033249
1-phenyldecan-1-amine
CID 43175860
2-[(1-methylcyclopentyl)methylamino]-1-naphthalen-2-ylethanol
CID 63823137

Frequently Asked Questions

What is the IUPAC name of N'-[(1-methylcyclopentyl)methyl]-1-phenylbutane-1,4-diamine?
The IUPAC name of N'-[(1-methylcyclopentyl)methyl]-1-phenylbutane-1,4-diamine (CID 63831434) is N'-[(1-methylcyclopentyl)methyl]-1-phenylbutane-1,4-diamine.
What is the SMILES notation for N'-[(1-methylcyclopentyl)methyl]-1-phenylbutane-1,4-diamine?
The canonical SMILES for N'-[(1-methylcyclopentyl)methyl]-1-phenylbutane-1,4-diamine is CC1(CNCCCC(N)c2ccccc2)CCCC1.
What is the InChIKey of N'-[(1-methylcyclopentyl)methyl]-1-phenylbutane-1,4-diamine?
The InChIKey is TXPPVJQRJCQUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-17(11-5-6-12-17)14-19-13-7-10-16(18)15-8-3-2-4-9-15/h2-4,8-9,16,19H,5-7,10-14,18H2,1H3.
What are the key properties of N'-[(1-methylcyclopentyl)methyl]-1-phenylbutane-1,4-diamine?
N'-[(1-methylcyclopentyl)methyl]-1-phenylbutane-1,4-diamine has a molecular weight of 260.42 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-methylcyclopentyl)methyl]-1-phenylbutane-1,4-diamine is sourced from PubChem (CID 63831434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).