chloro-(4-ethylphenyl)methanamine

C9H12ClN — CID 116947710

IUPACchloro-(4-ethylphenyl)methanamine
SMILESCCc1ccc(C(N)Cl)cc1
InChIInChI=1S/C9H12ClN/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6,9H,2,11H2,1H3
InChIKeyLKQGGATWRNUJEA-UHFFFAOYSA-N
MW169.65 g/mol
LogP2.45
Rot. Bonds2

About chloro-(4-ethylphenyl)methanamine

chloro-(4-ethylphenyl)methanamine (PubChem CID 116947710) has the molecular formula C9H12ClN and a molecular weight of 169.65 g/mol. Its IUPAC name is chloro-(4-ethylphenyl)methanamine.

Molecular Properties

Compound Namechloro-(4-ethylphenyl)methanamine
PubChem CID116947710
Molecular FormulaC9H12ClN
Molecular Weight169.65 g/mol
Exact Mass169.07
IUPAC Namechloro-(4-ethylphenyl)methanamine
SMILESCCc1ccc(C(N)Cl)cc1
InChIInChI=1S/C9H12ClN/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6,9H,2,11H2,1H3
InChIKeyLKQGGATWRNUJEA-UHFFFAOYSA-N
XLogP2.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.65
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(4-ethylphenyl)ethanamine
CID 2063952
(1R)-1-(4-ethylphenyl)ethane-1,2-diamine
CID 66516086
3-(4-ethylphenyl)butan-2-amine
CID 66439374
[chloro-(4-ethylphenyl)methyl]-trimethylsilane
CID 171781017
(1S)-1-[4-[(4-ethylphenyl)methyl]phenyl]ethanamine
CID 174082683
(1R,2R)-1-amino-1-(4-ethylphenyl)propan-2-ol
CID 93284110
2-amino-1-(4-ethylphenyl)propan-1-ol
CID 43209069
2-amino-2-(4-ethylphenyl)ethanethial
CID 123767159
ethane;1-ethyl-4-propan-2-ylbenzene
CID 145053715
(1R,2S)-1,2-bis(4-ethylphenyl)ethane-1,2-diol
CID 131850770
1-(1-chloro-2-methylpentyl)-4-ethylbenzene
CID 63431673
1-(4-ethylphenyl)-2-methylpropane-1,3-diamine
CID 116933036

Frequently Asked Questions

What is the IUPAC name of chloro-(4-ethylphenyl)methanamine?
The IUPAC name of chloro-(4-ethylphenyl)methanamine (CID 116947710) is chloro-(4-ethylphenyl)methanamine.
What is the SMILES notation for chloro-(4-ethylphenyl)methanamine?
The canonical SMILES for chloro-(4-ethylphenyl)methanamine is CCc1ccc(C(N)Cl)cc1.
What is the InChIKey of chloro-(4-ethylphenyl)methanamine?
The InChIKey is LKQGGATWRNUJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6,9H,2,11H2,1H3.
What are the key properties of chloro-(4-ethylphenyl)methanamine?
chloro-(4-ethylphenyl)methanamine has a molecular weight of 169.65 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-(4-ethylphenyl)methanamine is sourced from PubChem (CID 116947710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).