1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbutane-1,2-diamine

C15H21N3S — CID 114929622

IUPAC1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbutane-1,2-diamine
SMILESCc1csc(CNCC(N)CCc2ccccc2)n1
InChIInChI=1S/C15H21N3S/c1-12-11-19-15(18-12)10-17-9-14(16)8-7-13-5-3-2-4-6-13/h2-6,11,14,17H,7-10,16H2,1H3
InChIKeyHZQTXZNZMHUITO-UHFFFAOYSA-N
MW275.42 g/mol
LogP2.50
Rot. Bonds7

About 1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbutane-1,2-diamine

1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbutane-1,2-diamine (PubChem CID 114929622) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbutane-1,2-diamine
PubChem CID114929622
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbutane-1,2-diamine
SMILESCc1csc(CNCC(N)CCc2ccccc2)n1
InChIInChI=1S/C15H21N3S/c1-12-11-19-15(18-12)10-17-9-14(16)8-7-13-5-3-2-4-6-13/h2-6,11,14,17H,7-10,16H2,1H3
InChIKeyHZQTXZNZMHUITO-UHFFFAOYSA-N
XLogP2.50
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine
CID 114929723
2-amino-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbutanamide
CID 114927077
N,N-diethyl-N'-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-phenylethane-1,2-diamine
CID 78992240
N'-hydroxy-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-2-phenylpropanimidamide
CID 77043906
1-[(4-methyl-1,3-thiazol-2-yl)methylamino]propan-2-ol
CID 61044333
N-methyl-1-(4-methyl-1,3-thiazol-2-yl)-5-phenylpentan-2-amine
CID 62795679
2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butan-1-amine
CID 61043484
1-[(4-methyl-1,3-thiazol-2-yl)methylamino]butan-2-ol
CID 61044334
2-benzyl-4-methyl-1,3-thiazole;ethane
CID 91344843
2-(4-chlorophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 78992597
3-[3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]aniline
CID 113290648
1-(4-methylphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 60760627

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbutane-1,2-diamine?
The IUPAC name of 1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbutane-1,2-diamine (CID 114929622) is 1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbutane-1,2-diamine.
What is the SMILES notation for 1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbutane-1,2-diamine?
The canonical SMILES for 1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbutane-1,2-diamine is Cc1csc(CNCC(N)CCc2ccccc2)n1.
What is the InChIKey of 1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbutane-1,2-diamine?
The InChIKey is HZQTXZNZMHUITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-12-11-19-15(18-12)10-17-9-14(16)8-7-13-5-3-2-4-6-13/h2-6,11,14,17H,7-10,16H2,1H3.
What are the key properties of 1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbutane-1,2-diamine?
1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbutane-1,2-diamine has a molecular weight of 275.42 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbutane-1,2-diamine is sourced from PubChem (CID 114929622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).