N-chloro-3-phenylbutan-2-amine

C10H14ClN — CID 89161860

IUPACN-chloro-3-phenylbutan-2-amine
SMILESCC(NCl)C(C)c1ccccc1
InChIInChI=1S/C10H14ClN/c1-8(9(2)12-11)10-6-4-3-5-7-10/h3-9,12H,1-2H3
InChIKeyBIGJCMDFGQTAJY-UHFFFAOYSA-N
MW183.68 g/mol
LogP2.92
Rot. Bonds3

About N-chloro-3-phenylbutan-2-amine

N-chloro-3-phenylbutan-2-amine (PubChem CID 89161860) has the molecular formula C10H14ClN and a molecular weight of 183.68 g/mol. Its IUPAC name is N-chloro-3-phenylbutan-2-amine.

Molecular Properties

Compound NameN-chloro-3-phenylbutan-2-amine
PubChem CID89161860
Molecular FormulaC10H14ClN
Molecular Weight183.68 g/mol
Exact Mass183.08
IUPAC NameN-chloro-3-phenylbutan-2-amine
SMILESCC(NCl)C(C)c1ccccc1
InChIInChI=1S/C10H14ClN/c1-8(9(2)12-11)10-6-4-3-5-7-10/h3-9,12H,1-2H3
InChIKeyBIGJCMDFGQTAJY-UHFFFAOYSA-N
XLogP2.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.68
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;[(2S)-3-phenylbutan-2-yl]benzene
CID 143602107
(2R,3R)-N-benzyl-3-phenylbutan-2-amine
CID 101198951
1,1-diphenylpropan-2-ylbenzene
CID 3664636
methane;[(2S)-3-methylbutan-2-yl]benzene;[(2R)-3-methylbutan-2-yl]benzene
CID 162029093
3-phenyl-N-prop-2-ynylbutan-2-amine
CID 115706901
2-(3-phenylbutan-2-ylamino)propane-1,3-diol
CID 115724145
2-methyl-N-(3-phenylbutan-2-yl)butan-1-amine
CID 115887797
3-fluorobutan-2-ylbenzene
CID 159211068
(3R)-3-(3-phenylbutan-2-ylamino)butan-1-ol
CID 103871716
N-(2-methylsulfanylethyl)-3-phenylbutan-2-amine
CID 115706156
[(1R)-1-chloroethyl]benzene
CID 642190
(1S,2R)-1-(methylamino)-2-phenylpropan-1-ol
CID 173329938

Frequently Asked Questions

What is the IUPAC name of N-chloro-3-phenylbutan-2-amine?
The IUPAC name of N-chloro-3-phenylbutan-2-amine (CID 89161860) is N-chloro-3-phenylbutan-2-amine.
What is the SMILES notation for N-chloro-3-phenylbutan-2-amine?
The canonical SMILES for N-chloro-3-phenylbutan-2-amine is CC(NCl)C(C)c1ccccc1.
What is the InChIKey of N-chloro-3-phenylbutan-2-amine?
The InChIKey is BIGJCMDFGQTAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN/c1-8(9(2)12-11)10-6-4-3-5-7-10/h3-9,12H,1-2H3.
What are the key properties of N-chloro-3-phenylbutan-2-amine?
N-chloro-3-phenylbutan-2-amine has a molecular weight of 183.68 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-3-phenylbutan-2-amine is sourced from PubChem (CID 89161860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).