N-[3-(4-tert-butylphenyl)sulfinylpropyl]-2-methylpropan-1-amine

C17H29NOS — CID 64653845

IUPACN-[3-(4-tert-butylphenyl)sulfinylpropyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCCS(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H29NOS/c1-14(2)13-18-11-6-12-20(19)16-9-7-15(8-10-16)17(3,4)5/h7-10,14,18H,6,11-13H2,1-5H3
InChIKeyJBESVUMYGJCACW-UHFFFAOYSA-N
MW295.49 g/mol
LogP3.73
Rot. Bonds7

About N-[3-(4-tert-butylphenyl)sulfinylpropyl]-2-methylpropan-1-amine

N-[3-(4-tert-butylphenyl)sulfinylpropyl]-2-methylpropan-1-amine (PubChem CID 64653845) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is N-[3-(4-tert-butylphenyl)sulfinylpropyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-(4-tert-butylphenyl)sulfinylpropyl]-2-methylpropan-1-amine
PubChem CID64653845
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC NameN-[3-(4-tert-butylphenyl)sulfinylpropyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCCS(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H29NOS/c1-14(2)13-18-11-6-12-20(19)16-9-7-15(8-10-16)17(3,4)5/h7-10,14,18H,6,11-13H2,1-5H3
InChIKeyJBESVUMYGJCACW-UHFFFAOYSA-N
XLogP3.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-fluorophenyl)sulfinylpropyl]-2-methylpropan-1-amine
CID 64657509
N-[3-(4-tert-butylphenyl)propyl]-2-methylpropan-1-amine
CID 63498667
N-[3-(3-methoxyphenyl)sulfinylpropyl]-2-methylpropan-1-amine
CID 64659343
4-(4-tert-butylphenyl)sulfinyl-N-propylbutan-2-amine
CID 64651165
6-(4-tert-butylphenyl)sulfinylhexan-2-one
CID 64638683
5-(4-tert-butylphenyl)sulfinyl-2,2-dimethylpentanenitrile
CID 65262891
N-(3-benzylsulfinylpropyl)-2-methylpropan-1-amine
CID 64660306
N-(3-butylsulfinylpropyl)-2-methylpropan-1-amine
CID 64654750
1-tert-butyl-4-[(4-tert-butylphenyl)sulfinylmethyl]benzene
CID 102104954
2-[2-(4-tert-butylphenyl)sulfinylethyl]aniline
CID 62495255
4-[4-(2-methylbutan-2-yl)phenyl]-N-(2-methylpropyl)butan-1-amine
CID 66258059
3-(benzenesulfinyl)-N-(2-methoxyethyl)propan-1-amine
CID 64660415

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butylphenyl)sulfinylpropyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-(4-tert-butylphenyl)sulfinylpropyl]-2-methylpropan-1-amine (CID 64653845) is N-[3-(4-tert-butylphenyl)sulfinylpropyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-(4-tert-butylphenyl)sulfinylpropyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-(4-tert-butylphenyl)sulfinylpropyl]-2-methylpropan-1-amine is CC(C)CNCCCS(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[3-(4-tert-butylphenyl)sulfinylpropyl]-2-methylpropan-1-amine?
The InChIKey is JBESVUMYGJCACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-14(2)13-18-11-6-12-20(19)16-9-7-15(8-10-16)17(3,4)5/h7-10,14,18H,6,11-13H2,1-5H3.
What are the key properties of N-[3-(4-tert-butylphenyl)sulfinylpropyl]-2-methylpropan-1-amine?
N-[3-(4-tert-butylphenyl)sulfinylpropyl]-2-methylpropan-1-amine has a molecular weight of 295.49 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-tert-butylphenyl)sulfinylpropyl]-2-methylpropan-1-amine is sourced from PubChem (CID 64653845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).