N-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylbutan-1-amine

C16H26N2 — CID 107094689

IUPACN-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylbutan-1-amine
SMILESCC(CCNCC1CCCN1C)c1ccccc1
InChIInChI=1S/C16H26N2/c1-14(15-7-4-3-5-8-15)10-11-17-13-16-9-6-12-18(16)2/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3
InChIKeyZKTHFJXUWZMKFD-UHFFFAOYSA-N
MW246.40 g/mol
LogP2.86
Rot. Bonds6

About N-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylbutan-1-amine

N-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylbutan-1-amine (PubChem CID 107094689) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is N-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylbutan-1-amine
PubChem CID107094689
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC NameN-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylbutan-1-amine
SMILESCC(CCNCC1CCCN1C)c1ccccc1
InChIInChI=1S/C16H26N2/c1-14(15-7-4-3-5-8-15)10-11-17-13-16-9-6-12-18(16)2/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3
InChIKeyZKTHFJXUWZMKFD-UHFFFAOYSA-N
XLogP2.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-methylpyrrolidin-2-yl)methyl]-2-phenylpropan-1-amine
CID 103626279
N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylbutan-1-amine
CID 63896874
N',N'-diphenyl-N-(1-phenylethyl)ethane-1,2-diamine;N-[(1-methylpiperidin-2-yl)methyl]-3,3-diphenylpropan-1-amine
CID 159957108
1-[(1-methylpyrrolidin-2-yl)methylamino]-3-(1-phenylethoxy)propan-2-ol
CID 106025545
[[(1R,2R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1,2-diphenylethyl]amino] thiohypoiodite
CID 167221164
N-(oxan-4-ylmethyl)-3-phenylbutan-1-amine
CID 62986615
N-(2-cyclopropylpropyl)-3-phenylbutan-1-amine
CID 113474995
3-phenyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]butan-1-amine
CID 79352188
2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
CID 131228052
1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(3S)-3-phenylbutyl]urea
CID 95622136
N-[(2-methyloxolan-3-yl)methyl]-3-phenylbutan-1-amine
CID 114104984
N-[[4-(2-methylpropyl)phenyl]methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 103748214

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylbutan-1-amine?
The IUPAC name of N-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylbutan-1-amine (CID 107094689) is N-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylbutan-1-amine.
What is the SMILES notation for N-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylbutan-1-amine?
The canonical SMILES for N-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylbutan-1-amine is CC(CCNCC1CCCN1C)c1ccccc1.
What is the InChIKey of N-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylbutan-1-amine?
The InChIKey is ZKTHFJXUWZMKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-14(15-7-4-3-5-8-15)10-11-17-13-16-9-6-12-18(16)2/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3.
What are the key properties of N-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylbutan-1-amine?
N-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylbutan-1-amine has a molecular weight of 246.40 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylbutan-1-amine is sourced from PubChem (CID 107094689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).