(2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine

C14H22ClNO2 — CID 40726527

IUPAC(2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
SMILESCCOc1cc(CN[C@@H](C)CC)cc(Cl)c1OC
InChIInChI=1S/C14H22ClNO2/c1-5-10(3)16-9-11-7-12(15)14(17-4)13(8-11)18-6-2/h7-8,10,16H,5-6,9H2,1-4H3/t10-/m0/s1
InChIKeyBBWKFIRFVCUASK-JTQLQIEISA-N
MW271.79 g/mol
LogP3.64
Rot. Bonds7

About (2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine

(2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine (PubChem CID 40726527) has the molecular formula C14H22ClNO2 and a molecular weight of 271.79 g/mol. Its IUPAC name is (2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
PubChem CID40726527
Molecular FormulaC14H22ClNO2
Molecular Weight271.79 g/mol
Exact Mass271.13
IUPAC Name(2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
SMILESCCOc1cc(CN[C@@H](C)CC)cc(Cl)c1OC
InChIInChI=1S/C14H22ClNO2/c1-5-10(3)16-9-11-7-12(15)14(17-4)13(8-11)18-6-2/h7-8,10,16H,5-6,9H2,1-4H3/t10-/m0/s1
InChIKeyBBWKFIRFVCUASK-JTQLQIEISA-N
XLogP3.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine
CID 40726533
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine;hydrochloride
CID 17292333
(2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid
CID 99123968
3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448535
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17055470
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 86849128
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210555
(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99123969
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717107
(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 51995054
(2R)-N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 29187187
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17292224

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine?
The IUPAC name of (2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine (CID 40726527) is (2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine.
What is the SMILES notation for (2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine?
The canonical SMILES for (2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine is CCOc1cc(CN[C@@H](C)CC)cc(Cl)c1OC.
What is the InChIKey of (2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine?
The InChIKey is BBWKFIRFVCUASK-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22ClNO2/c1-5-10(3)16-9-11-7-12(15)14(17-4)13(8-11)18-6-2/h7-8,10,16H,5-6,9H2,1-4H3/t10-/m0/s1.
What are the key properties of (2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine?
(2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine has a molecular weight of 271.79 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine is sourced from PubChem (CID 40726527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).