3-methyl-2-(1,4-oxazepan-4-yl)-1-phenylbutan-1-amine

C16H26N2O — CID 62987642

IUPAC3-methyl-2-(1,4-oxazepan-4-yl)-1-phenylbutan-1-amine
SMILESCC(C)C(C(N)c1ccccc1)N1CCCOCC1
InChIInChI=1S/C16H26N2O/c1-13(2)16(18-9-6-11-19-12-10-18)15(17)14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12,17H2,1-2H3
InChIKeyRRKHKXWQEOMWRV-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.43
Rot. Bonds4

About 3-methyl-2-(1,4-oxazepan-4-yl)-1-phenylbutan-1-amine

3-methyl-2-(1,4-oxazepan-4-yl)-1-phenylbutan-1-amine (PubChem CID 62987642) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 3-methyl-2-(1,4-oxazepan-4-yl)-1-phenylbutan-1-amine.

Molecular Properties

Compound Name3-methyl-2-(1,4-oxazepan-4-yl)-1-phenylbutan-1-amine
PubChem CID62987642
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name3-methyl-2-(1,4-oxazepan-4-yl)-1-phenylbutan-1-amine
SMILESCC(C)C(C(N)c1ccccc1)N1CCCOCC1
InChIInChI=1S/C16H26N2O/c1-13(2)16(18-9-6-11-19-12-10-18)15(17)14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12,17H2,1-2H3
InChIKeyRRKHKXWQEOMWRV-UHFFFAOYSA-N
XLogP2.43
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylbutan-1-amine
CID 79189168
7,16-bis[(1R)-1-phenylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
CID 12990897
4-(1-phenylethyl)morpholine;hydrochloride
CID 3057369
2-(3-ethylmorpholin-4-yl)-3-methyl-1-phenylbutan-1-amine
CID 43613063
3-[1-(1,4-oxazepan-4-yl)ethyl]aniline
CID 62987222
4-(3-methyl-1-phenyl-1-pyridin-2-ylbutan-2-yl)morpholine
CID 44890598
(1R,2S)-3-methyl-1-phenyl-2-pyrrolidin-1-ylbutane-1-thiol
CID 23249782
(1R,2S)-3-methyl-1-phenyl-2-pyrrolidin-1-ylbutan-1-ol
CID 23249780
ethyl (2R,3S)-3-amino-2-morpholin-4-yl-3-phenylpropanoate
CID 101092086
(1S)-2-methyl-1-(4-morpholin-4-ylphenyl)propan-1-amine
CID 124563582
1-(5-methylfuran-2-yl)-1-(1,4-oxazepan-4-yl)propan-2-amine
CID 62988794
1-(4-bromophenyl)-2-morpholin-4-ylpropan-1-amine
CID 91515805

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1,4-oxazepan-4-yl)-1-phenylbutan-1-amine?
The IUPAC name of 3-methyl-2-(1,4-oxazepan-4-yl)-1-phenylbutan-1-amine (CID 62987642) is 3-methyl-2-(1,4-oxazepan-4-yl)-1-phenylbutan-1-amine.
What is the SMILES notation for 3-methyl-2-(1,4-oxazepan-4-yl)-1-phenylbutan-1-amine?
The canonical SMILES for 3-methyl-2-(1,4-oxazepan-4-yl)-1-phenylbutan-1-amine is CC(C)C(C(N)c1ccccc1)N1CCCOCC1.
What is the InChIKey of 3-methyl-2-(1,4-oxazepan-4-yl)-1-phenylbutan-1-amine?
The InChIKey is RRKHKXWQEOMWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-13(2)16(18-9-6-11-19-12-10-18)15(17)14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12,17H2,1-2H3.
What are the key properties of 3-methyl-2-(1,4-oxazepan-4-yl)-1-phenylbutan-1-amine?
3-methyl-2-(1,4-oxazepan-4-yl)-1-phenylbutan-1-amine has a molecular weight of 262.40 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1,4-oxazepan-4-yl)-1-phenylbutan-1-amine is sourced from PubChem (CID 62987642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).