N-(3,3-dimethyl-1-phenylbutyl)azepan-4-amine

C18H30N2 — CID 103981437

IUPACN-(3,3-dimethyl-1-phenylbutyl)azepan-4-amine
SMILESCC(C)(C)CC(NC1CCCNCC1)c1ccccc1
InChIInChI=1S/C18H30N2/c1-18(2,3)14-17(15-8-5-4-6-9-15)20-16-10-7-12-19-13-11-16/h4-6,8-9,16-17,19-20H,7,10-14H2,1-3H3
InChIKeyJLLMRKUTMFKQBI-UHFFFAOYSA-N
MW274.45 g/mol
LogP3.90
Rot. Bonds4

About N-(3,3-dimethyl-1-phenylbutyl)azepan-4-amine

N-(3,3-dimethyl-1-phenylbutyl)azepan-4-amine (PubChem CID 103981437) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is N-(3,3-dimethyl-1-phenylbutyl)azepan-4-amine.

Molecular Properties

Compound NameN-(3,3-dimethyl-1-phenylbutyl)azepan-4-amine
PubChem CID103981437
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC NameN-(3,3-dimethyl-1-phenylbutyl)azepan-4-amine
SMILESCC(C)(C)CC(NC1CCCNCC1)c1ccccc1
InChIInChI=1S/C18H30N2/c1-18(2,3)14-17(15-8-5-4-6-9-15)20-16-10-7-12-19-13-11-16/h4-6,8-9,16-17,19-20H,7,10-14H2,1-3H3
InChIKeyJLLMRKUTMFKQBI-UHFFFAOYSA-N
XLogP3.90
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,3-dimethyl-1-phenylbutyl)piperidin-4-amine
CID 54906460
N-(3,3-dimethyl-1-phenylbutyl)-1,1-dioxothian-4-amine
CID 43740500
N-(3,3-dimethyl-1-phenylbutyl)-3-methylcyclopentan-1-amine
CID 64502336
N-(3,3-dimethyl-1-phenylbutyl)-3,4-dimethylcyclohexan-1-amine
CID 64746392
N-(3,3-dimethyl-1-phenylbutyl)oxolan-3-amine
CID 63335747
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CID 43740445
N-(3,3,3-trifluoro-1-phenylpropyl)cyclooctanamine
CID 43760194
N-(3,3-dimethyl-1-phenylbutyl)-2-methylcyclopentan-1-amine
CID 63462773
N-(3,3-dimethyl-1-phenylbutyl)-3-methoxycyclopentan-1-amine
CID 103082894
N-[(1S)-1-phenylethyl]piperidin-4-amine
CID 81351686
N',N'-dimethyl-1-phenyl-N-pyrrolidin-3-ylethane-1,2-diamine
CID 79724005
N-(3,3-dimethyl-1-phenylbutyl)-2-methoxycyclopentan-1-amine
CID 62087135

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-1-phenylbutyl)azepan-4-amine?
The IUPAC name of N-(3,3-dimethyl-1-phenylbutyl)azepan-4-amine (CID 103981437) is N-(3,3-dimethyl-1-phenylbutyl)azepan-4-amine.
What is the SMILES notation for N-(3,3-dimethyl-1-phenylbutyl)azepan-4-amine?
The canonical SMILES for N-(3,3-dimethyl-1-phenylbutyl)azepan-4-amine is CC(C)(C)CC(NC1CCCNCC1)c1ccccc1.
What is the InChIKey of N-(3,3-dimethyl-1-phenylbutyl)azepan-4-amine?
The InChIKey is JLLMRKUTMFKQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-18(2,3)14-17(15-8-5-4-6-9-15)20-16-10-7-12-19-13-11-16/h4-6,8-9,16-17,19-20H,7,10-14H2,1-3H3.
What are the key properties of N-(3,3-dimethyl-1-phenylbutyl)azepan-4-amine?
N-(3,3-dimethyl-1-phenylbutyl)azepan-4-amine has a molecular weight of 274.45 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-1-phenylbutyl)azepan-4-amine is sourced from PubChem (CID 103981437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).