N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine

C14H22ClN — CID 81366429

IUPACN-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
SMILESC[C@H](NCCC(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C14H22ClN/c1-11(16-9-8-14(2,3)4)12-6-5-7-13(15)10-12/h5-7,10-11,16H,8-9H2,1-4H3/t11-/m0/s1
InChIKeyOXFXEMHXVRXGMB-NSHDSACASA-N
MW239.79 g/mol
LogP4.43
Rot. Bonds4

About N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine

N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine (PubChem CID 81366429) has the molecular formula C14H22ClN and a molecular weight of 239.79 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
PubChem CID81366429
Molecular FormulaC14H22ClN
Molecular Weight239.79 g/mol
Exact Mass239.14
IUPAC NameN-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
SMILESC[C@H](NCCC(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C14H22ClN/c1-11(16-9-8-14(2,3)4)12-6-5-7-13(15)10-12/h5-7,10-11,16H,8-9H2,1-4H3/t11-/m0/s1
InChIKeyOXFXEMHXVRXGMB-NSHDSACASA-N
XLogP4.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.79
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]propan-1-ol
CID 28715339
6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
CID 106709482
(1R)-1-(3-chlorophenyl)-N-(2-cyclopropylethyl)ethanamine
CID 81371851
N-(2-tert-butylsulfonylethyl)-1-(3-chlorophenyl)ethanamine
CID 103710330
N-[(1R)-1-(4-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81356230
N-[(1R)-1-(3-chlorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 30071409
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155903
N-[1-(3-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine
CID 103460838
N-[1-(3-chlorophenyl)ethyl]-3-phenylbutan-1-amine
CID 63420298
(1S)-1-(3-chlorophenyl)-N-(2-ethylsulfanylethyl)ethanamine
CID 104863374
N-[(1R)-1-(3-chlorophenyl)ethyl]-4,4-dimethylpent-2-yn-1-amine
CID 114189892
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-phenylbutan-1-amine
CID 81366439

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine (CID 81366429) is N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine is C[C@H](NCCC(C)(C)C)c1cccc(Cl)c1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine?
The InChIKey is OXFXEMHXVRXGMB-NSHDSACASA-N. The full InChI is InChI=1S/C14H22ClN/c1-11(16-9-8-14(2,3)4)12-6-5-7-13(15)10-12/h5-7,10-11,16H,8-9H2,1-4H3/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine?
N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine has a molecular weight of 239.79 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 81366429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).