4-(4-methoxyphenyl)-N-(oxan-3-ylmethyl)butan-2-amine

C17H27NO2 — CID 61020032

IUPAC4-(4-methoxyphenyl)-N-(oxan-3-ylmethyl)butan-2-amine
SMILESCOc1ccc(CCC(C)NCC2CCCOC2)cc1
InChIInChI=1S/C17H27NO2/c1-14(18-12-16-4-3-11-20-13-16)5-6-15-7-9-17(19-2)10-8-15/h7-10,14,16,18H,3-6,11-13H2,1-2H3
InChIKeySDELJEDJTLNWQF-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.03
Rot. Bonds7

About 4-(4-methoxyphenyl)-N-(oxan-3-ylmethyl)butan-2-amine

4-(4-methoxyphenyl)-N-(oxan-3-ylmethyl)butan-2-amine (PubChem CID 61020032) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N-(oxan-3-ylmethyl)butan-2-amine.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-N-(oxan-3-ylmethyl)butan-2-amine
PubChem CID61020032
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name4-(4-methoxyphenyl)-N-(oxan-3-ylmethyl)butan-2-amine
SMILESCOc1ccc(CCC(C)NCC2CCCOC2)cc1
InChIInChI=1S/C17H27NO2/c1-14(18-12-16-4-3-11-20-13-16)5-6-15-7-9-17(19-2)10-8-15/h7-10,14,16,18H,3-6,11-13H2,1-2H3
InChIKeySDELJEDJTLNWQF-UHFFFAOYSA-N
XLogP3.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclopentylmethyl)-4-(4-methoxyphenyl)butan-2-amine
CID 43775517
(1R)-1-(4-methoxyphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 81370808
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(4-methoxyphenyl)butan-2-amine
CID 107386400
(2R)-N-(cyclohexylmethyl)-4-phenylbutan-2-amine
CID 51526703
N-(cyclohexylmethyl)-4-phenylbutan-2-amine;hydrochloride
CID 17207144
4-(4-methoxyphenyl)-N-[(4-methyloxan-4-yl)methyl]butan-2-amine
CID 103903361
4-methyl-N-(oxan-3-ylmethyl)pentan-2-amine
CID 61020127
1-cyclobutyl-N-(oxan-3-ylmethyl)propan-2-amine
CID 115710920
N-[4-(4-methoxyphenyl)butan-2-yl]cyclohexanamine
CID 43755987
1-(4-ethylphenyl)-2-methyl-N-(oxan-3-ylmethyl)propan-1-amine
CID 63738232
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1-(oxan-3-yl)methanamine
CID 61019678
5-methoxy-2-[1-(oxolan-3-ylmethylamino)ethyl]phenol
CID 54931708

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-N-(oxan-3-ylmethyl)butan-2-amine?
The IUPAC name of 4-(4-methoxyphenyl)-N-(oxan-3-ylmethyl)butan-2-amine (CID 61020032) is 4-(4-methoxyphenyl)-N-(oxan-3-ylmethyl)butan-2-amine.
What is the SMILES notation for 4-(4-methoxyphenyl)-N-(oxan-3-ylmethyl)butan-2-amine?
The canonical SMILES for 4-(4-methoxyphenyl)-N-(oxan-3-ylmethyl)butan-2-amine is COc1ccc(CCC(C)NCC2CCCOC2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-N-(oxan-3-ylmethyl)butan-2-amine?
The InChIKey is SDELJEDJTLNWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-14(18-12-16-4-3-11-20-13-16)5-6-15-7-9-17(19-2)10-8-15/h7-10,14,16,18H,3-6,11-13H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-N-(oxan-3-ylmethyl)butan-2-amine?
4-(4-methoxyphenyl)-N-(oxan-3-ylmethyl)butan-2-amine has a molecular weight of 277.41 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-N-(oxan-3-ylmethyl)butan-2-amine is sourced from PubChem (CID 61020032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).