2-(dimethylaminosulfanyl)-1-N-octylbenzene-1,4-diamine

C16H29N3S — CID 155703052

IUPAC2-(dimethylaminosulfanyl)-1-N-octylbenzene-1,4-diamine
SMILESCCCCCCCCNc1ccc(N)cc1SN(C)C
InChIInChI=1S/C16H29N3S/c1-4-5-6-7-8-9-12-18-15-11-10-14(17)13-16(15)20-19(2)3/h10-11,13,18H,4-9,12,17H2,1-3H3
InChIKeyFIOHSTUHBYSHIY-UHFFFAOYSA-N
MW295.50 g/mol
LogP4.61
Rot. Bonds10

About 2-(dimethylaminosulfanyl)-1-N-octylbenzene-1,4-diamine

2-(dimethylaminosulfanyl)-1-N-octylbenzene-1,4-diamine (PubChem CID 155703052) has the molecular formula C16H29N3S and a molecular weight of 295.50 g/mol. Its IUPAC name is 2-(dimethylaminosulfanyl)-1-N-octylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-(dimethylaminosulfanyl)-1-N-octylbenzene-1,4-diamine
PubChem CID155703052
Molecular FormulaC16H29N3S
Molecular Weight295.50 g/mol
Exact Mass295.21
IUPAC Name2-(dimethylaminosulfanyl)-1-N-octylbenzene-1,4-diamine
SMILESCCCCCCCCNc1ccc(N)cc1SN(C)C
InChIInChI=1S/C16H29N3S/c1-4-5-6-7-8-9-12-18-15-11-10-14(17)13-16(15)20-19(2)3/h10-11,13,18H,4-9,12,17H2,1-3H3
InChIKeyFIOHSTUHBYSHIY-UHFFFAOYSA-N
XLogP4.61
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.50
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(difluoromethyl)-1-N-octylbenzene-1,4-diamine
CID 115566133
1-N-hexyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 14793681
1-N-pentyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 54935380
1-N-butyl-2-chlorobenzene-1,4-diamine
CID 20565180
N-heptyl-2-methylsulfanylaniline
CID 43683418
2,4-dichloro-N-decylaniline
CID 63489638
3-N-octadecylbenzene-1,3-diamine
CID 154090035
N-pentyl-2-[2-(pentylamino)phenyl]sulfanylaniline
CID 67638434
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
2-chloro-N-decyl-4-methylaniline
CID 63489010
5-amino-2-(7-methyloctylamino)benzenesulfonamide
CID 107814721
4-[4-(octadecylamino)phenyl]aniline
CID 102249845

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylaminosulfanyl)-1-N-octylbenzene-1,4-diamine?
The IUPAC name of 2-(dimethylaminosulfanyl)-1-N-octylbenzene-1,4-diamine (CID 155703052) is 2-(dimethylaminosulfanyl)-1-N-octylbenzene-1,4-diamine.
What is the SMILES notation for 2-(dimethylaminosulfanyl)-1-N-octylbenzene-1,4-diamine?
The canonical SMILES for 2-(dimethylaminosulfanyl)-1-N-octylbenzene-1,4-diamine is CCCCCCCCNc1ccc(N)cc1SN(C)C.
What is the InChIKey of 2-(dimethylaminosulfanyl)-1-N-octylbenzene-1,4-diamine?
The InChIKey is FIOHSTUHBYSHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3S/c1-4-5-6-7-8-9-12-18-15-11-10-14(17)13-16(15)20-19(2)3/h10-11,13,18H,4-9,12,17H2,1-3H3.
What are the key properties of 2-(dimethylaminosulfanyl)-1-N-octylbenzene-1,4-diamine?
2-(dimethylaminosulfanyl)-1-N-octylbenzene-1,4-diamine has a molecular weight of 295.50 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylaminosulfanyl)-1-N-octylbenzene-1,4-diamine is sourced from PubChem (CID 155703052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).