1-N-methyl-1-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine

C15H26N2S — CID 115199439

IUPAC1-N-methyl-1-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine
SMILESCC(N)CCN(C)Cc1ccc(SC(C)C)cc1
InChIInChI=1S/C15H26N2S/c1-12(2)18-15-7-5-14(6-8-15)11-17(4)10-9-13(3)16/h5-8,12-13H,9-11,16H2,1-4H3
InChIKeyWBBPQEWAUBVVJZ-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.36
Rot. Bonds7

About 1-N-methyl-1-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine

1-N-methyl-1-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine (PubChem CID 115199439) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 1-N-methyl-1-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-1-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine
PubChem CID115199439
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name1-N-methyl-1-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine
SMILESCC(N)CCN(C)Cc1ccc(SC(C)C)cc1
InChIInChI=1S/C15H26N2S/c1-12(2)18-15-7-5-14(6-8-15)11-17(4)10-9-13(3)16/h5-8,12-13H,9-11,16H2,1-4H3
InChIKeyWBBPQEWAUBVVJZ-UHFFFAOYSA-N
XLogP3.36
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-methyl-1-N-[[4-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine
CID 115199389
1-N-[(4-ethylsulfanylphenyl)methyl]-1-N-methylpentane-1,4-diamine
CID 115203954
1-N-methyl-1-N-(naphthalen-2-ylmethyl)butane-1,3-diamine
CID 115199470
3-[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]propane-1,2-diol
CID 115122230
1-N-methyl-1-N-(thiophen-3-ylmethyl)butane-1,3-diamine
CID 60840868
methyl-[(4-propan-2-ylsulfanylphenyl)methyl]carbamothioic S-acid
CID 115170158
2-methyl-2-[[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]methyl]propane-1,3-diol
CID 110027589
1-N-methyl-1-N-[(6-methylnaphthalen-2-yl)methyl]butane-1,3-diamine
CID 115199467
1-N-(1,3-benzoxazol-6-ylmethyl)-1-N-methylbutane-1,3-diamine
CID 115199442
1-N-[2-(4-fluorophenyl)ethyl]-1-N-methylbutane-1,3-diamine
CID 115199612
1-N-[(4-methoxy-3-methylphenyl)methyl]-1-N-methylbutane-1,3-diamine
CID 115199383
1-N-[(3-ethyl-4-methoxyphenyl)methyl]-1-N-methylbutane-1,3-diamine
CID 115199411

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine?
The IUPAC name of 1-N-methyl-1-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine (CID 115199439) is 1-N-methyl-1-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine.
What is the SMILES notation for 1-N-methyl-1-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine?
The canonical SMILES for 1-N-methyl-1-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine is CC(N)CCN(C)Cc1ccc(SC(C)C)cc1.
What is the InChIKey of 1-N-methyl-1-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine?
The InChIKey is WBBPQEWAUBVVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-12(2)18-15-7-5-14(6-8-15)11-17(4)10-9-13(3)16/h5-8,12-13H,9-11,16H2,1-4H3.
What are the key properties of 1-N-methyl-1-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine?
1-N-methyl-1-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine has a molecular weight of 266.45 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine is sourced from PubChem (CID 115199439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).