(1R,2S)-2-(butylamino)-1-(3-chlorophenyl)propan-1-ol

C13H20ClNO — CID 70902725

IUPAC(1R,2S)-2-(butylamino)-1-(3-chlorophenyl)propan-1-ol
SMILESCCCCN[C@@H](C)[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C13H20ClNO/c1-3-4-8-15-10(2)13(16)11-6-5-7-12(14)9-11/h5-7,9-10,13,15-16H,3-4,8H2,1-2H3/t10-,13-/m0/s1
InChIKeyDTFMUKQBERVRSP-GWCFXTLKSA-N
MW241.76 g/mol
LogP3.15
Rot. Bonds6

About (1R,2S)-2-(butylamino)-1-(3-chlorophenyl)propan-1-ol

(1R,2S)-2-(butylamino)-1-(3-chlorophenyl)propan-1-ol (PubChem CID 70902725) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is (1R,2S)-2-(butylamino)-1-(3-chlorophenyl)propan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-(butylamino)-1-(3-chlorophenyl)propan-1-ol
PubChem CID70902725
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name(1R,2S)-2-(butylamino)-1-(3-chlorophenyl)propan-1-ol
SMILESCCCCN[C@@H](C)[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C13H20ClNO/c1-3-4-8-15-10(2)13(16)11-6-5-7-12(14)9-11/h5-7,9-10,13,15-16H,3-4,8H2,1-2H3/t10-,13-/m0/s1
InChIKeyDTFMUKQBERVRSP-GWCFXTLKSA-N
XLogP3.15
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S,2S)-1-(3-chlorophenyl)-2-(1-hydroxypropan-2-ylamino)propan-1-ol
CID 101431798
2-(butylamino)-1-(2,4-dichlorophenyl)propan-1-ol
CID 82313293
1-[[(1S,2R)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-2-ol
CID 22943252
(1S,2S)-1-(3-chlorophenyl)-2-(methylamino)propan-1-ol;hydrochloride
CID 175665348
1-(4-fluoro-3-methylphenyl)-2-(hexylamino)propan-1-ol
CID 82315039
(1R)-1-(3-chlorophenyl)-2-methylpropan-1-ol
CID 93312224
3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]propan-1-ol
CID 28715339
(1S,2R)-1-phenyl-2-(propylamino)propan-1-ol
CID 14697423
2-[[1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-1-ol;hydrochloride
CID 3027654
1-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea
CID 113218383
2-(butylamino)-1-(4-methoxyphenyl)propan-1-ol
CID 82313866
(1S,2S)-2-amino-1-(3-chlorophenyl)propan-1-ol
CID 28743755

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(butylamino)-1-(3-chlorophenyl)propan-1-ol?
The IUPAC name of (1R,2S)-2-(butylamino)-1-(3-chlorophenyl)propan-1-ol (CID 70902725) is (1R,2S)-2-(butylamino)-1-(3-chlorophenyl)propan-1-ol.
What is the SMILES notation for (1R,2S)-2-(butylamino)-1-(3-chlorophenyl)propan-1-ol?
The canonical SMILES for (1R,2S)-2-(butylamino)-1-(3-chlorophenyl)propan-1-ol is CCCCN[C@@H](C)[C@H](O)c1cccc(Cl)c1.
What is the InChIKey of (1R,2S)-2-(butylamino)-1-(3-chlorophenyl)propan-1-ol?
The InChIKey is DTFMUKQBERVRSP-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-3-4-8-15-10(2)13(16)11-6-5-7-12(14)9-11/h5-7,9-10,13,15-16H,3-4,8H2,1-2H3/t10-,13-/m0/s1.
What are the key properties of (1R,2S)-2-(butylamino)-1-(3-chlorophenyl)propan-1-ol?
(1R,2S)-2-(butylamino)-1-(3-chlorophenyl)propan-1-ol has a molecular weight of 241.76 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(butylamino)-1-(3-chlorophenyl)propan-1-ol is sourced from PubChem (CID 70902725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).