1-[4-(aminomethyl)phenyl]-2,2-dimethylpropane-1-thiol

C12H19NS — CID 87915713

IUPAC1-[4-(aminomethyl)phenyl]-2,2-dimethylpropane-1-thiol
SMILESCC(C)(C)C(S)c1ccc(CN)cc1
InChIInChI=1S/C12H19NS/c1-12(2,3)11(14)10-6-4-9(8-13)5-7-10/h4-7,11,14H,8,13H2,1-3H3
InChIKeyIVSJWBYINHBVBV-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.16
Rot. Bonds2

About 1-[4-(aminomethyl)phenyl]-2,2-dimethylpropane-1-thiol

1-[4-(aminomethyl)phenyl]-2,2-dimethylpropane-1-thiol (PubChem CID 87915713) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-2,2-dimethylpropane-1-thiol.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-2,2-dimethylpropane-1-thiol
PubChem CID87915713
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name1-[4-(aminomethyl)phenyl]-2,2-dimethylpropane-1-thiol
SMILESCC(C)(C)C(S)c1ccc(CN)cc1
InChIInChI=1S/C12H19NS/c1-12(2,3)11(14)10-6-4-9(8-13)5-7-10/h4-7,11,14H,8,13H2,1-3H3
InChIKeyIVSJWBYINHBVBV-UHFFFAOYSA-N
XLogP3.16
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-(3-methylbutan-2-yl)phenyl]methanamine
CID 115015008
ethane;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methanamine
CID 143183625
[4-(2,2-difluoropropyl)phenyl]methanamine
CID 84660094
[4-(1-methoxy-2-methylpropyl)phenyl]methanamine
CID 102547360
[4-(1-pyrrol-1-ylethyl)phenyl]methanamine
CID 61032949
1-[4-(aminomethyl)phenyl]propan-1-ol
CID 22716491
[3-(3,3-dimethylbutan-2-yl)phenyl]methanamine
CID 115018814
[4-[1-(1,2,4-triazol-4-yl)ethyl]phenyl]methanamine
CID 62268419
2,2-dimethylpropane;phenylmethanamine
CID 158787980
2-amino-2-[4-(aminomethyl)phenyl]acetic acid
CID 21252767
azane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate
CID 166772320
(2S)-2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 95479639

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]-2,2-dimethylpropane-1-thiol?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-2,2-dimethylpropane-1-thiol (CID 87915713) is 1-[4-(aminomethyl)phenyl]-2,2-dimethylpropane-1-thiol.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-2,2-dimethylpropane-1-thiol?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-2,2-dimethylpropane-1-thiol is CC(C)(C)C(S)c1ccc(CN)cc1.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-2,2-dimethylpropane-1-thiol?
The InChIKey is IVSJWBYINHBVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-12(2,3)11(14)10-6-4-9(8-13)5-7-10/h4-7,11,14H,8,13H2,1-3H3.
What are the key properties of 1-[4-(aminomethyl)phenyl]-2,2-dimethylpropane-1-thiol?
1-[4-(aminomethyl)phenyl]-2,2-dimethylpropane-1-thiol has a molecular weight of 209.36 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-2,2-dimethylpropane-1-thiol is sourced from PubChem (CID 87915713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).