N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine

C17H22N2 — CID 4053304

IUPACN,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine
SMILESCCN(CC)C1=NC=CC(c2ccccc2)=CC1C
InChIInChI=1S/C17H22N2/c1-4-19(5-2)17-14(3)13-16(11-12-18-17)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3
InChIKeyHBBYVYNODQXLEK-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.97
Rot. Bonds3

About N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine

N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine (PubChem CID 4053304) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine.

Molecular Properties

Compound NameN,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine
PubChem CID4053304
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC NameN,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine
SMILESCCN(CC)C1=NC=CC(c2ccccc2)=CC1C
InChIInChI=1S/C17H22N2/c1-4-19(5-2)17-14(3)13-16(11-12-18-17)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3
InChIKeyHBBYVYNODQXLEK-UHFFFAOYSA-N
XLogP3.97
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine?
The IUPAC name of N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine (CID 4053304) is N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine.
What is the SMILES notation for N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine?
The canonical SMILES for N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine is CCN(CC)C1=NC=CC(c2ccccc2)=CC1C.
What is the InChIKey of N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine?
The InChIKey is HBBYVYNODQXLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-4-19(5-2)17-14(3)13-16(11-12-18-17)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine?
N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine has a molecular weight of 254.38 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-methyl-5-phenyl-3H-azepin-2-amine is sourced from PubChem (CID 4053304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).