N,N-dimethyl-N'-(3-phenylsulfanylpropyl)-N'-propan-2-ylethane-1,2-diamine

C16H28N2S — CID 118584851

IUPACN,N-dimethyl-N'-(3-phenylsulfanylpropyl)-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)N(CCCSc1ccccc1)CCN(C)C
InChIInChI=1S/C16H28N2S/c1-15(2)18(13-12-17(3)4)11-8-14-19-16-9-6-5-7-10-16/h5-7,9-10,15H,8,11-14H2,1-4H3
InChIKeyZKLPZRKNIAPSMH-UHFFFAOYSA-N
MW280.48 g/mol
LogP3.44
Rot. Bonds9

About N,N-dimethyl-N'-(3-phenylsulfanylpropyl)-N'-propan-2-ylethane-1,2-diamine

N,N-dimethyl-N'-(3-phenylsulfanylpropyl)-N'-propan-2-ylethane-1,2-diamine (PubChem CID 118584851) has the molecular formula C16H28N2S and a molecular weight of 280.48 g/mol. Its IUPAC name is N,N-dimethyl-N'-(3-phenylsulfanylpropyl)-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN,N-dimethyl-N'-(3-phenylsulfanylpropyl)-N'-propan-2-ylethane-1,2-diamine
PubChem CID118584851
Molecular FormulaC16H28N2S
Molecular Weight280.48 g/mol
Exact Mass280.20
IUPAC NameN,N-dimethyl-N'-(3-phenylsulfanylpropyl)-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)N(CCCSc1ccccc1)CCN(C)C
InChIInChI=1S/C16H28N2S/c1-15(2)18(13-12-17(3)4)11-8-14-19-16-9-6-5-7-10-16/h5-7,9-10,15H,8,11-14H2,1-4H3
InChIKeyZKLPZRKNIAPSMH-UHFFFAOYSA-N
XLogP3.44
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(2-phenylsulfanylethyl)-N-propan-2-ylpropan-1-amine
CID 79229117
3-[2-(4-fluorophenyl)sulfanylethyl-propan-2-ylamino]propan-1-ol
CID 62016181
2-[(S)-(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine
CID 76959959
2-methyl-6-phenylsulfanylhexan-3-ol
CID 79228840
2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine;hydrochloride
CID 117068980
1-[3-(dimethylamino)propyl]-3-(2-phenylsulfanylethyl)thiourea
CID 9284072
N-(2-methoxyethyl)-N-(2-phenylsulfanylethyl)butan-2-amine
CID 78993247
N'-methyl-N'-(2-phenylsulfanylethyl)-N-propan-2-ylethane-1,2-diamine
CID 79221911
N,N-dimethyl-3-naphthalen-1-ylsulfanylpropan-1-amine
CID 46892772
(3R)-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine
CID 58080194
N,N-dimethyl-4-phenylsulfanylbutanamide
CID 13123143
2-methyl-5-phenylsulfanylpentanal
CID 79224004

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-(3-phenylsulfanylpropyl)-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N,N-dimethyl-N'-(3-phenylsulfanylpropyl)-N'-propan-2-ylethane-1,2-diamine (CID 118584851) is N,N-dimethyl-N'-(3-phenylsulfanylpropyl)-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N,N-dimethyl-N'-(3-phenylsulfanylpropyl)-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N,N-dimethyl-N'-(3-phenylsulfanylpropyl)-N'-propan-2-ylethane-1,2-diamine is CC(C)N(CCCSc1ccccc1)CCN(C)C.
What is the InChIKey of N,N-dimethyl-N'-(3-phenylsulfanylpropyl)-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is ZKLPZRKNIAPSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S/c1-15(2)18(13-12-17(3)4)11-8-14-19-16-9-6-5-7-10-16/h5-7,9-10,15H,8,11-14H2,1-4H3.
What are the key properties of N,N-dimethyl-N'-(3-phenylsulfanylpropyl)-N'-propan-2-ylethane-1,2-diamine?
N,N-dimethyl-N'-(3-phenylsulfanylpropyl)-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 280.48 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-(3-phenylsulfanylpropyl)-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 118584851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).