(2S)-N-[(3-chloro-4-propan-2-yloxyphenyl)methyl]butan-2-amine

C14H22ClNO — CID 51990395

IUPAC(2S)-N-[(3-chloro-4-propan-2-yloxyphenyl)methyl]butan-2-amine
SMILESCC[C@H](C)NCc1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C14H22ClNO/c1-5-11(4)16-9-12-6-7-14(13(15)8-12)17-10(2)3/h6-8,10-11,16H,5,9H2,1-4H3/t11-/m0/s1
InChIKeyAAZIRGSPSNPFQE-NSHDSACASA-N
MW255.79 g/mol
LogP4.02
Rot. Bonds6

About (2S)-N-[(3-chloro-4-propan-2-yloxyphenyl)methyl]butan-2-amine

(2S)-N-[(3-chloro-4-propan-2-yloxyphenyl)methyl]butan-2-amine (PubChem CID 51990395) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is (2S)-N-[(3-chloro-4-propan-2-yloxyphenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(3-chloro-4-propan-2-yloxyphenyl)methyl]butan-2-amine
PubChem CID51990395
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name(2S)-N-[(3-chloro-4-propan-2-yloxyphenyl)methyl]butan-2-amine
SMILESCC[C@H](C)NCc1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C14H22ClNO/c1-5-11(4)16-9-12-6-7-14(13(15)8-12)17-10(2)3/h6-8,10-11,16H,5,9H2,1-4H3/t11-/m0/s1
InChIKeyAAZIRGSPSNPFQE-NSHDSACASA-N
XLogP4.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]butan-2-amine;hydrochloride
CID 17293997
(2R)-N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 51990119
(2S)-1-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 51996926
N-[(3,4-dimethoxyphenyl)methyl]butan-2-amine
CID 4717032
(2S)-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 39245142
N-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine
CID 65022730
N-[(4-piperidin-1-yl-3-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 84750601
(2R)-N-[(3-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 39245134
N-[(4-piperazin-1-yl-3-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 84750629
(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine
CID 40726642
N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 66532416
1-(3-chloro-4-propan-2-yloxyphenyl)propan-2-one
CID 82494710

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-chloro-4-propan-2-yloxyphenyl)methyl]butan-2-amine?
The IUPAC name of (2S)-N-[(3-chloro-4-propan-2-yloxyphenyl)methyl]butan-2-amine (CID 51990395) is (2S)-N-[(3-chloro-4-propan-2-yloxyphenyl)methyl]butan-2-amine.
What is the SMILES notation for (2S)-N-[(3-chloro-4-propan-2-yloxyphenyl)methyl]butan-2-amine?
The canonical SMILES for (2S)-N-[(3-chloro-4-propan-2-yloxyphenyl)methyl]butan-2-amine is CC[C@H](C)NCc1ccc(OC(C)C)c(Cl)c1.
What is the InChIKey of (2S)-N-[(3-chloro-4-propan-2-yloxyphenyl)methyl]butan-2-amine?
The InChIKey is AAZIRGSPSNPFQE-NSHDSACASA-N. The full InChI is InChI=1S/C14H22ClNO/c1-5-11(4)16-9-12-6-7-14(13(15)8-12)17-10(2)3/h6-8,10-11,16H,5,9H2,1-4H3/t11-/m0/s1.
What are the key properties of (2S)-N-[(3-chloro-4-propan-2-yloxyphenyl)methyl]butan-2-amine?
(2S)-N-[(3-chloro-4-propan-2-yloxyphenyl)methyl]butan-2-amine has a molecular weight of 255.79 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-chloro-4-propan-2-yloxyphenyl)methyl]butan-2-amine is sourced from PubChem (CID 51990395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).