2-methyl-2-(4-methyl-1,4-diazepan-1-yl)-4-phenylbutan-1-amine

C17H29N3 — CID 43209344

IUPAC2-methyl-2-(4-methyl-1,4-diazepan-1-yl)-4-phenylbutan-1-amine
SMILESCN1CCCN(C(C)(CN)CCc2ccccc2)CC1
InChIInChI=1S/C17H29N3/c1-17(15-18,10-9-16-7-4-3-5-8-16)20-12-6-11-19(2)13-14-20/h3-5,7-8H,6,9-15,18H2,1-2H3
InChIKeyBIGCZYDEQMGAHF-UHFFFAOYSA-N
MW275.44 g/mol
LogP1.97
Rot. Bonds5

About 2-methyl-2-(4-methyl-1,4-diazepan-1-yl)-4-phenylbutan-1-amine

2-methyl-2-(4-methyl-1,4-diazepan-1-yl)-4-phenylbutan-1-amine (PubChem CID 43209344) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is 2-methyl-2-(4-methyl-1,4-diazepan-1-yl)-4-phenylbutan-1-amine.

Molecular Properties

Compound Name2-methyl-2-(4-methyl-1,4-diazepan-1-yl)-4-phenylbutan-1-amine
PubChem CID43209344
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC Name2-methyl-2-(4-methyl-1,4-diazepan-1-yl)-4-phenylbutan-1-amine
SMILESCN1CCCN(C(C)(CN)CCc2ccccc2)CC1
InChIInChI=1S/C17H29N3/c1-17(15-18,10-9-16-7-4-3-5-8-16)20-12-6-11-19(2)13-14-20/h3-5,7-8H,6,9-15,18H2,1-2H3
InChIKeyBIGCZYDEQMGAHF-UHFFFAOYSA-N
XLogP1.97
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methyl-1,4-diazepan-1-yl)-4-phenylbutan-1-amine?
The IUPAC name of 2-methyl-2-(4-methyl-1,4-diazepan-1-yl)-4-phenylbutan-1-amine (CID 43209344) is 2-methyl-2-(4-methyl-1,4-diazepan-1-yl)-4-phenylbutan-1-amine.
What is the SMILES notation for 2-methyl-2-(4-methyl-1,4-diazepan-1-yl)-4-phenylbutan-1-amine?
The canonical SMILES for 2-methyl-2-(4-methyl-1,4-diazepan-1-yl)-4-phenylbutan-1-amine is CN1CCCN(C(C)(CN)CCc2ccccc2)CC1.
What is the InChIKey of 2-methyl-2-(4-methyl-1,4-diazepan-1-yl)-4-phenylbutan-1-amine?
The InChIKey is BIGCZYDEQMGAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-17(15-18,10-9-16-7-4-3-5-8-16)20-12-6-11-19(2)13-14-20/h3-5,7-8H,6,9-15,18H2,1-2H3.
What are the key properties of 2-methyl-2-(4-methyl-1,4-diazepan-1-yl)-4-phenylbutan-1-amine?
2-methyl-2-(4-methyl-1,4-diazepan-1-yl)-4-phenylbutan-1-amine has a molecular weight of 275.44 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methyl-1,4-diazepan-1-yl)-4-phenylbutan-1-amine is sourced from PubChem (CID 43209344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).