1-N,1-N-dimethyl-3-N-[(4-methylsulfanylphenyl)methyl]butane-1,3-diamine

C14H24N2S — CID 54963566

IUPAC1-N,1-N-dimethyl-3-N-[(4-methylsulfanylphenyl)methyl]butane-1,3-diamine
SMILESCSc1ccc(CNC(C)CCN(C)C)cc1
InChIInChI=1S/C14H24N2S/c1-12(9-10-16(2)3)15-11-13-5-7-14(17-4)8-6-13/h5-8,12,15H,9-11H2,1-4H3
InChIKeyGJVRFDDXMOZRHF-UHFFFAOYSA-N
MW252.43 g/mol
LogP2.84
Rot. Bonds7

About 1-N,1-N-dimethyl-3-N-[(4-methylsulfanylphenyl)methyl]butane-1,3-diamine

1-N,1-N-dimethyl-3-N-[(4-methylsulfanylphenyl)methyl]butane-1,3-diamine (PubChem CID 54963566) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is 1-N,1-N-dimethyl-3-N-[(4-methylsulfanylphenyl)methyl]butane-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N-dimethyl-3-N-[(4-methylsulfanylphenyl)methyl]butane-1,3-diamine
PubChem CID54963566
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC Name1-N,1-N-dimethyl-3-N-[(4-methylsulfanylphenyl)methyl]butane-1,3-diamine
SMILESCSc1ccc(CNC(C)CCN(C)C)cc1
InChIInChI=1S/C14H24N2S/c1-12(9-10-16(2)3)15-11-13-5-7-14(17-4)8-6-13/h5-8,12,15H,9-11H2,1-4H3
InChIKeyGJVRFDDXMOZRHF-UHFFFAOYSA-N
XLogP2.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-[(4-ethylphenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
CID 54963961
(3R)-3-[(4-methylsulfanylphenyl)methylamino]butan-1-ol
CID 103854632
1-methoxy-N-[(4-methylsulfanylphenyl)methyl]propan-2-amine
CID 3126332
(2R)-1-methoxy-N-[(4-methylsulfanylphenyl)methyl]propan-2-amine
CID 781284
(2S)-1-methoxy-N-[(4-methylsulfanylphenyl)methyl]propan-2-amine
CID 781285
3-N-[(4-bromo-3-chlorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
CID 103581647
3-N-(1H-indol-5-ylmethyl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 102910480
1-(2-methylphenyl)-N-[(4-methylsulfanylphenyl)methyl]propan-2-amine
CID 60943980
2-[(4-methylsulfanylphenyl)methylamino]propanoic acid
CID 43467247
(1S)-1-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 28623639
N,N,N'-trimethyl-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine
CID 30326989
3-N-[(5-bromo-3-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
CID 104796826

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-dimethyl-3-N-[(4-methylsulfanylphenyl)methyl]butane-1,3-diamine?
The IUPAC name of 1-N,1-N-dimethyl-3-N-[(4-methylsulfanylphenyl)methyl]butane-1,3-diamine (CID 54963566) is 1-N,1-N-dimethyl-3-N-[(4-methylsulfanylphenyl)methyl]butane-1,3-diamine.
What is the SMILES notation for 1-N,1-N-dimethyl-3-N-[(4-methylsulfanylphenyl)methyl]butane-1,3-diamine?
The canonical SMILES for 1-N,1-N-dimethyl-3-N-[(4-methylsulfanylphenyl)methyl]butane-1,3-diamine is CSc1ccc(CNC(C)CCN(C)C)cc1.
What is the InChIKey of 1-N,1-N-dimethyl-3-N-[(4-methylsulfanylphenyl)methyl]butane-1,3-diamine?
The InChIKey is GJVRFDDXMOZRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-12(9-10-16(2)3)15-11-13-5-7-14(17-4)8-6-13/h5-8,12,15H,9-11H2,1-4H3.
What are the key properties of 1-N,1-N-dimethyl-3-N-[(4-methylsulfanylphenyl)methyl]butane-1,3-diamine?
1-N,1-N-dimethyl-3-N-[(4-methylsulfanylphenyl)methyl]butane-1,3-diamine has a molecular weight of 252.43 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-dimethyl-3-N-[(4-methylsulfanylphenyl)methyl]butane-1,3-diamine is sourced from PubChem (CID 54963566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).