1-N-methyl-4-phenylbutane-1,3,3-triamine

C11H19N3 — CID 141382492

IUPAC1-N-methyl-4-phenylbutane-1,3,3-triamine
SMILESCNCCC(N)(N)Cc1ccccc1
InChIInChI=1S/C11H19N3/c1-14-8-7-11(12,13)9-10-5-3-2-4-6-10/h2-6,14H,7-9,12-13H2,1H3
InChIKeySHWDAUGXXCIBTQ-UHFFFAOYSA-N
MW193.29 g/mol
LogP0.45
Rot. Bonds5

About 1-N-methyl-4-phenylbutane-1,3,3-triamine

1-N-methyl-4-phenylbutane-1,3,3-triamine (PubChem CID 141382492) has the molecular formula C11H19N3 and a molecular weight of 193.29 g/mol. Its IUPAC name is 1-N-methyl-4-phenylbutane-1,3,3-triamine.

Molecular Properties

Compound Name1-N-methyl-4-phenylbutane-1,3,3-triamine
PubChem CID141382492
Molecular FormulaC11H19N3
Molecular Weight193.29 g/mol
Exact Mass193.16
IUPAC Name1-N-methyl-4-phenylbutane-1,3,3-triamine
SMILESCNCCC(N)(N)Cc1ccccc1
InChIInChI=1S/C11H19N3/c1-14-8-7-11(12,13)9-10-5-3-2-4-6-10/h2-6,14H,7-9,12-13H2,1H3
InChIKeySHWDAUGXXCIBTQ-UHFFFAOYSA-N
XLogP0.45
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-N-benzyl-1-N,3-N,3-trimethylbutane-1,3-diamine
CID 142384249
N-methylmethanamine;N-methyl-2-phenylethanamine
CID 22563284
N,3-dimethyl-3-phenylbutan-1-amine
CID 62966813
2-benzyl-3-methyl-1,4-diphenylbutan-2-amine;hydrochloride
CID 173157536
N-methyl-2-phenylethanamine;ytterbium(3+);trifluoride
CID 175294830
lithium;hydride;N-methyl-2-phenylethanamine
CID 174675590
3-fluoro-N-methyl-3-phenylbutan-1-amine
CID 105439612
(2-fluoro-2-methylpropyl)benzene
CID 14343442
3-fluoro-3-methyl-4-phenylbutan-1-amine
CID 83855362
3-methyl-1,4-diphenylbutane-2,2-diamine
CID 22904156
3-benzylhexan-3-amine
CID 79007389
1,1,2-triphenylethanamine;hydrobromide
CID 175347021

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-4-phenylbutane-1,3,3-triamine?
The IUPAC name of 1-N-methyl-4-phenylbutane-1,3,3-triamine (CID 141382492) is 1-N-methyl-4-phenylbutane-1,3,3-triamine.
What is the SMILES notation for 1-N-methyl-4-phenylbutane-1,3,3-triamine?
The canonical SMILES for 1-N-methyl-4-phenylbutane-1,3,3-triamine is CNCCC(N)(N)Cc1ccccc1.
What is the InChIKey of 1-N-methyl-4-phenylbutane-1,3,3-triamine?
The InChIKey is SHWDAUGXXCIBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3/c1-14-8-7-11(12,13)9-10-5-3-2-4-6-10/h2-6,14H,7-9,12-13H2,1H3.
What are the key properties of 1-N-methyl-4-phenylbutane-1,3,3-triamine?
1-N-methyl-4-phenylbutane-1,3,3-triamine has a molecular weight of 193.29 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-4-phenylbutane-1,3,3-triamine is sourced from PubChem (CID 141382492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).