(2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine

C15H24ClNO2 — CID 40726533

IUPAC(2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine
SMILESCCOc1cc(CN[C@@H](C)CC)cc(Cl)c1OCC
InChIInChI=1S/C15H24ClNO2/c1-5-11(4)17-10-12-8-13(16)15(19-7-3)14(9-12)18-6-2/h8-9,11,17H,5-7,10H2,1-4H3/t11-/m0/s1
InChIKeyRSBKIKQMCMYMSI-NSHDSACASA-N
MW285.81 g/mol
LogP4.03
Rot. Bonds8

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

(2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine (PubChem CID 40726533) has the molecular formula C15H24ClNO2 and a molecular weight of 285.81 g/mol. Its IUPAC name is (2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine
PubChem CID40726533
Molecular FormulaC15H24ClNO2
Molecular Weight285.81 g/mol
Exact Mass285.15
IUPAC Name(2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine
SMILESCCOc1cc(CN[C@@H](C)CC)cc(Cl)c1OCC
InChIInChI=1S/C15H24ClNO2/c1-5-11(4)17-10-12-8-13(16)15(19-7-3)14(9-12)18-6-2/h8-9,11,17H,5-7,10H2,1-4H3/t11-/m0/s1
InChIKeyRSBKIKQMCMYMSI-NSHDSACASA-N
XLogP4.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.81
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 40726527
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17055470
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717107
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol
CID 4717396
(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 51995054
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine;hydrochloride
CID 17292333
(2R)-2-N-[(3,4,5-triethoxyphenyl)methyl]propane-1,2-diamine
CID 104868075
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 66527405
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-1-morpholin-4-ylpropan-2-amine
CID 119111278
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-2-amine;hydrochloride
CID 17156809
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1-phenylpropan-1-ol
CID 4727895
(2R)-N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 29187187

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine?
The IUPAC name of (2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine (CID 40726533) is (2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine.
What is the SMILES notation for (2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine?
The canonical SMILES for (2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine is CCOc1cc(CN[C@@H](C)CC)cc(Cl)c1OCC.
What is the InChIKey of (2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine?
The InChIKey is RSBKIKQMCMYMSI-NSHDSACASA-N. The full InChI is InChI=1S/C15H24ClNO2/c1-5-11(4)17-10-12-8-13(16)15(19-7-3)14(9-12)18-6-2/h8-9,11,17H,5-7,10H2,1-4H3/t11-/m0/s1.
What are the key properties of (2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine?
(2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine has a molecular weight of 285.81 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine is sourced from PubChem (CID 40726533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).