1-(3-methoxyphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine

C16H26N2O2 — CID 62987584

IUPAC1-(3-methoxyphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine
SMILESCCC(N)C(c1cccc(OC)c1)N1CCCOCC1
InChIInChI=1S/C16H26N2O2/c1-3-15(17)16(18-8-5-10-20-11-9-18)13-6-4-7-14(12-13)19-2/h4,6-7,12,15-16H,3,5,8-11,17H2,1-2H3
InChIKeyNNEUIFJEZMPBAB-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.20
Rot. Bonds5

About 1-(3-methoxyphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine

1-(3-methoxyphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine (PubChem CID 62987584) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine
PubChem CID62987584
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-(3-methoxyphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine
SMILESCCC(N)C(c1cccc(OC)c1)N1CCCOCC1
InChIInChI=1S/C16H26N2O2/c1-3-15(17)16(18-8-5-10-20-11-9-18)13-6-4-7-14(12-13)19-2/h4,6-7,12,15-16H,3,5,8-11,17H2,1-2H3
InChIKeyNNEUIFJEZMPBAB-UHFFFAOYSA-N
XLogP2.20
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine
CID 62987402
1-(3-bromophenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine
CID 55154267
1-[2-amino-1-(3-methoxyphenyl)butyl]pyrrolidine-3,4-diol
CID 106667955
1-(4-methylphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine
CID 55153137
1-(1,4-oxazepan-4-yl)-1-pyridin-4-ylbutan-2-amine
CID 62988625
1-[1-[2-amino-1-(3-methoxyphenyl)butyl]pyrrolidin-3-yl]ethanol
CID 115964938
1-[(1R)-1-(3-methoxyphenyl)-2-methylbutyl]piperazine
CID 171304320
1-(3-methoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine
CID 55018404
1-(4,4-dimethylpiperidin-1-yl)-1-(3-fluorophenyl)butan-2-amine
CID 62935470
4-butan-2-ylmorpholine;1-(difluoromethoxy)-3-methoxybenzene
CID 177207436
(2R,3S)-3-amino-4-(3-methoxyphenyl)-2-morpholin-4-ylbutanenitrile
CID 101085422
3-(3-methoxyphenoxy)-2-morpholin-4-ylpropan-1-amine
CID 112500977

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine?
The IUPAC name of 1-(3-methoxyphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine (CID 62987584) is 1-(3-methoxyphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine.
What is the SMILES notation for 1-(3-methoxyphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine?
The canonical SMILES for 1-(3-methoxyphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine is CCC(N)C(c1cccc(OC)c1)N1CCCOCC1.
What is the InChIKey of 1-(3-methoxyphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine?
The InChIKey is NNEUIFJEZMPBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-3-15(17)16(18-8-5-10-20-11-9-18)13-6-4-7-14(12-13)19-2/h4,6-7,12,15-16H,3,5,8-11,17H2,1-2H3.
What are the key properties of 1-(3-methoxyphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine?
1-(3-methoxyphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine has a molecular weight of 278.40 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine is sourced from PubChem (CID 62987584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).