1-(3-tert-butylphenyl)-N-chloroethanamine

C12H18ClN — CID 123238023

IUPAC1-(3-tert-butylphenyl)-N-chloroethanamine
SMILESCC(NCl)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C12H18ClN/c1-9(14-13)10-6-5-7-11(8-10)12(2,3)4/h5-9,14H,1-4H3
InChIKeyTWDKERADHQUKAH-UHFFFAOYSA-N
MW211.74 g/mol
LogP3.79
Rot. Bonds2

About 1-(3-tert-butylphenyl)-N-chloroethanamine

1-(3-tert-butylphenyl)-N-chloroethanamine (PubChem CID 123238023) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is 1-(3-tert-butylphenyl)-N-chloroethanamine.

Molecular Properties

Compound Name1-(3-tert-butylphenyl)-N-chloroethanamine
PubChem CID123238023
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC Name1-(3-tert-butylphenyl)-N-chloroethanamine
SMILESCC(NCl)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C12H18ClN/c1-9(14-13)10-6-5-7-11(8-10)12(2,3)4/h5-9,14H,1-4H3
InChIKeyTWDKERADHQUKAH-UHFFFAOYSA-N
XLogP3.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.74
LogP ≤ 53.79
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

(1R)-1-(3-tert-butylphenyl)-N-methylethanamine
CID 131209247
CID 23527699
CID 23527699
1-tert-butyl-3-[1-(3-tert-butylphenyl)propyl]benzene
CID 101326642
N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 124574091
1-tert-butyl-3-[1-(3-tert-butylphenyl)propan-2-yl]benzene
CID 101326643
2-(3-tert-butylphenyl)propyl-dimethylsilane
CID 157076830
alumane;1,3-ditert-butylbenzene
CID 174392215
(1S)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethanamine
CID 66510224
3-[1-(3-tert-butylphenyl)ethyl]benzoic acid
CID 175005930
1-(4-chloropentan-2-yl)-3-(trifluoromethyl)benzene
CID 64718796
4-(3-tert-butylphenyl)pentan-1-amine
CID 66582210
1-tert-butyl-3-(diethoxymethyl)benzene
CID 146004634

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylphenyl)-N-chloroethanamine?
The IUPAC name of 1-(3-tert-butylphenyl)-N-chloroethanamine (CID 123238023) is 1-(3-tert-butylphenyl)-N-chloroethanamine.
What is the SMILES notation for 1-(3-tert-butylphenyl)-N-chloroethanamine?
The canonical SMILES for 1-(3-tert-butylphenyl)-N-chloroethanamine is CC(NCl)c1cccc(C(C)(C)C)c1.
What is the InChIKey of 1-(3-tert-butylphenyl)-N-chloroethanamine?
The InChIKey is TWDKERADHQUKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN/c1-9(14-13)10-6-5-7-11(8-10)12(2,3)4/h5-9,14H,1-4H3.
What are the key properties of 1-(3-tert-butylphenyl)-N-chloroethanamine?
1-(3-tert-butylphenyl)-N-chloroethanamine has a molecular weight of 211.74 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylphenyl)-N-chloroethanamine is sourced from PubChem (CID 123238023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).