(2S)-2-[1-(3-chlorophenyl)propylamino]-3-methylbutan-1-ol

C14H22ClNO — CID 79254830

IUPAC(2S)-2-[1-(3-chlorophenyl)propylamino]-3-methylbutan-1-ol
SMILESCCC(N[C@H](CO)C(C)C)c1cccc(Cl)c1
InChIInChI=1S/C14H22ClNO/c1-4-13(16-14(9-17)10(2)3)11-6-5-7-12(15)8-11/h5-8,10,13-14,16-17H,4,9H2,1-3H3/t13?,14-/m1/s1
InChIKeyAPGPTFSECVWVIA-ARLHGKGLSA-N
MW255.79 g/mol
LogP3.40
Rot. Bonds6

About (2S)-2-[1-(3-chlorophenyl)propylamino]-3-methylbutan-1-ol

(2S)-2-[1-(3-chlorophenyl)propylamino]-3-methylbutan-1-ol (PubChem CID 79254830) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is (2S)-2-[1-(3-chlorophenyl)propylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[1-(3-chlorophenyl)propylamino]-3-methylbutan-1-ol
PubChem CID79254830
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name(2S)-2-[1-(3-chlorophenyl)propylamino]-3-methylbutan-1-ol
SMILESCCC(N[C@H](CO)C(C)C)c1cccc(Cl)c1
InChIInChI=1S/C14H22ClNO/c1-4-13(16-14(9-17)10(2)3)11-6-5-7-12(15)8-11/h5-8,10,13-14,16-17H,4,9H2,1-3H3/t13?,14-/m1/s1
InChIKeyAPGPTFSECVWVIA-ARLHGKGLSA-N
XLogP3.40
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-chlorophenyl)propyl]-2-methylpentan-3-amine
CID 43779182
N-[1-(3-chlorophenyl)propyl]-3-methylbutan-2-amine
CID 43131327
N-[1-(3-chlorophenyl)ethyl]-2-methylpentan-3-amine
CID 43767396
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]propan-1-amine
CID 43103044
3-[1-(3-chlorophenyl)propylamino]-4,4-dimethylpentan-1-ol
CID 104663679
3-[1-(3-chlorophenyl)propylamino]-2-methylpropan-1-ol
CID 65031717
2-N-[1-(3-chlorophenyl)propyl]propane-1,2-diamine
CID 103387962
1-(3-chlorophenyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]propan-1-amine
CID 81353113
1-[1-(3-chlorophenyl)propylamino]-3-methylbutan-2-ol
CID 115668066
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-phenylpropan-1-amine
CID 81366125
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)propan-2-yl]propan-1-amine
CID 43694879
2-[1-(3-chlorophenyl)propylamino]-3-phenylpropan-1-ol
CID 63260675

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(3-chlorophenyl)propylamino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[1-(3-chlorophenyl)propylamino]-3-methylbutan-1-ol (CID 79254830) is (2S)-2-[1-(3-chlorophenyl)propylamino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[1-(3-chlorophenyl)propylamino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[1-(3-chlorophenyl)propylamino]-3-methylbutan-1-ol is CCC(N[C@H](CO)C(C)C)c1cccc(Cl)c1.
What is the InChIKey of (2S)-2-[1-(3-chlorophenyl)propylamino]-3-methylbutan-1-ol?
The InChIKey is APGPTFSECVWVIA-ARLHGKGLSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-4-13(16-14(9-17)10(2)3)11-6-5-7-12(15)8-11/h5-8,10,13-14,16-17H,4,9H2,1-3H3/t13?,14-/m1/s1.
What are the key properties of (2S)-2-[1-(3-chlorophenyl)propylamino]-3-methylbutan-1-ol?
(2S)-2-[1-(3-chlorophenyl)propylamino]-3-methylbutan-1-ol has a molecular weight of 255.79 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(3-chlorophenyl)propylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 79254830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).