N-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylhexan-2-amine

C16H27NO — CID 81376515

IUPACN-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylhexan-2-amine
SMILESCOc1cccc([C@H](C)NC(C)CCC(C)C)c1
InChIInChI=1S/C16H27NO/c1-12(2)9-10-13(3)17-14(4)15-7-6-8-16(11-15)18-5/h6-8,11-14,17H,9-10H2,1-5H3/t13?,14-/m0/s1
InChIKeyZFPYYIHGMZJUJI-KZUDCZAMSA-N
MW249.40 g/mol
LogP4.17
Rot. Bonds7

About N-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylhexan-2-amine

N-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylhexan-2-amine (PubChem CID 81376515) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylhexan-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylhexan-2-amine
PubChem CID81376515
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylhexan-2-amine
SMILESCOc1cccc([C@H](C)NC(C)CCC(C)C)c1
InChIInChI=1S/C16H27NO/c1-12(2)9-10-13(3)17-14(4)15-7-6-8-16(11-15)18-5/h6-8,11-14,17H,9-10H2,1-5H3/t13?,14-/m0/s1
InChIKeyZFPYYIHGMZJUJI-KZUDCZAMSA-N
XLogP4.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(3-methoxyphenyl)ethyl]hexan-2-amine
CID 81376303
1-methoxy-N-[1-(3-methoxyphenyl)ethyl]propan-2-amine
CID 43191851
N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 81354744
1-N,1-N-diethyl-4-N-[1-(3-methoxyphenyl)ethyl]pentane-1,4-diamine
CID 43193479
N-[1-(3-methoxyphenyl)ethyl]-3-methylbutan-1-amine
CID 43193047
3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile
CID 81373348
1-cyclopropyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]propan-2-amine
CID 104866423
3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoic acid
CID 81373766
N-[(1R)-1-(3-bromophenyl)ethyl]-5-methylhexan-2-amine
CID 81371675
N-[(1R)-1-(3-methoxyphenyl)ethyl]heptan-3-amine
CID 81376287
2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-N-(3-methylbutyl)propanamide
CID 81353670
5-methyl-N-[(1R)-1-phenylethyl]hexan-2-amine
CID 81350765

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylhexan-2-amine?
The IUPAC name of N-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylhexan-2-amine (CID 81376515) is N-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylhexan-2-amine.
What is the SMILES notation for N-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylhexan-2-amine?
The canonical SMILES for N-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylhexan-2-amine is COc1cccc([C@H](C)NC(C)CCC(C)C)c1.
What is the InChIKey of N-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylhexan-2-amine?
The InChIKey is ZFPYYIHGMZJUJI-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H27NO/c1-12(2)9-10-13(3)17-14(4)15-7-6-8-16(11-15)18-5/h6-8,11-14,17H,9-10H2,1-5H3/t13?,14-/m0/s1.
What are the key properties of N-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylhexan-2-amine?
N-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylhexan-2-amine has a molecular weight of 249.40 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylhexan-2-amine is sourced from PubChem (CID 81376515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).