N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylbutan-1-amine

C17H29N3 — CID 63896874

IUPACN-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylbutan-1-amine
SMILESCC(CCNCC1CN(C)CCN1C)c1ccccc1
InChIInChI=1S/C17H29N3/c1-15(16-7-5-4-6-8-16)9-10-18-13-17-14-19(2)11-12-20(17)3/h4-8,15,17-18H,9-14H2,1-3H3
InChIKeyKMBDWWBSHCNIQX-UHFFFAOYSA-N
MW275.44 g/mol
LogP2.02
Rot. Bonds6

About N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylbutan-1-amine

N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylbutan-1-amine (PubChem CID 63896874) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylbutan-1-amine
PubChem CID63896874
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC NameN-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylbutan-1-amine
SMILESCC(CCNCC1CN(C)CCN1C)c1ccccc1
InChIInChI=1S/C17H29N3/c1-15(16-7-5-4-6-8-16)9-10-18-13-17-14-19(2)11-12-20(17)3/h4-8,15,17-18H,9-14H2,1-3H3
InChIKeyKMBDWWBSHCNIQX-UHFFFAOYSA-N
XLogP2.02
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-3-phenylbutan-1-amine
CID 107094689
1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(3S)-3-phenylbutyl]urea
CID 95622136
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-pyridin-2-ylethanamine
CID 63898763
N-(oxan-4-ylmethyl)-3-phenylbutan-1-amine
CID 62986615
N-[(1-methylpyrrolidin-2-yl)methyl]-2-phenylpropan-1-amine
CID 103626279
3-phenyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]butan-1-amine
CID 79352188
1-[(2S)-1,4-dimethylpiperazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]methanamine
CID 97053955
N-[(2,6-difluorophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 63897583
3-phenyl-N-(2-thiomorpholin-4-ylethyl)butan-1-amine
CID 107095351
1-(1,4-dimethylpiperazin-2-yl)-N-[(3-fluorophenyl)methyl]methanamine
CID 63898562
N-(2-cyclopropylpropyl)-3-phenylbutan-1-amine
CID 113474995
N-[(1,4-dimethylpiperazin-2-yl)methyl]heptan-1-amine
CID 63899137

Frequently Asked Questions

What is the IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylbutan-1-amine?
The IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylbutan-1-amine (CID 63896874) is N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylbutan-1-amine.
What is the SMILES notation for N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylbutan-1-amine?
The canonical SMILES for N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylbutan-1-amine is CC(CCNCC1CN(C)CCN1C)c1ccccc1.
What is the InChIKey of N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylbutan-1-amine?
The InChIKey is KMBDWWBSHCNIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-15(16-7-5-4-6-8-16)9-10-18-13-17-14-19(2)11-12-20(17)3/h4-8,15,17-18H,9-14H2,1-3H3.
What are the key properties of N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylbutan-1-amine?
N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylbutan-1-amine has a molecular weight of 275.44 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylbutan-1-amine is sourced from PubChem (CID 63896874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).