1-N-(1,3-benzothiazol-2-ylmethyl)-4-methylpentane-1,2-diamine

C14H21N3S — CID 83961865

IUPAC1-N-(1,3-benzothiazol-2-ylmethyl)-4-methylpentane-1,2-diamine
SMILESCC(C)CC(N)CNCc1nc2ccccc2s1
InChIInChI=1S/C14H21N3S/c1-10(2)7-11(15)8-16-9-14-17-12-5-3-4-6-13(12)18-14/h3-6,10-11,16H,7-9,15H2,1-2H3
InChIKeyDDLOMAPZQJKXFR-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.76
Rot. Bonds6

About 1-N-(1,3-benzothiazol-2-ylmethyl)-4-methylpentane-1,2-diamine

1-N-(1,3-benzothiazol-2-ylmethyl)-4-methylpentane-1,2-diamine (PubChem CID 83961865) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 1-N-(1,3-benzothiazol-2-ylmethyl)-4-methylpentane-1,2-diamine.

Molecular Properties

Compound Name1-N-(1,3-benzothiazol-2-ylmethyl)-4-methylpentane-1,2-diamine
PubChem CID83961865
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name1-N-(1,3-benzothiazol-2-ylmethyl)-4-methylpentane-1,2-diamine
SMILESCC(C)CC(N)CNCc1nc2ccccc2s1
InChIInChI=1S/C14H21N3S/c1-10(2)7-11(15)8-16-9-14-17-12-5-3-4-6-13(12)18-14/h3-6,10-11,16H,7-9,15H2,1-2H3
InChIKeyDDLOMAPZQJKXFR-UHFFFAOYSA-N
XLogP2.76
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine
CID 103605002
4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol
CID 64912246
1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine
CID 83961929
(2R)-2-amino-N-(1,3-benzothiazol-2-ylmethyl)propanamide;hydrochloride
CID 119269745
N-(1,3-benzothiazol-2-ylmethyl)-4-chloropentan-1-amine
CID 106122135
2-(2-chloro-4-methylpentyl)-1,3-benzothiazole
CID 66461954
3-(1,3-benzothiazol-2-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81413619
1-(1,3-benzothiazol-2-yl)-N-[(1-ethylcyclopropyl)methyl]methanamine
CID 114099950
N-(1,3-benzothiazol-2-ylmethyl)-1-(4,5-dimethylthiophen-2-yl)methanamine
CID 65243812
N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine
CID 43204584
2-[2-(bromomethyl)-4-methylpentyl]-1,3-benzothiazole
CID 104632450
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 43226409

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-benzothiazol-2-ylmethyl)-4-methylpentane-1,2-diamine?
The IUPAC name of 1-N-(1,3-benzothiazol-2-ylmethyl)-4-methylpentane-1,2-diamine (CID 83961865) is 1-N-(1,3-benzothiazol-2-ylmethyl)-4-methylpentane-1,2-diamine.
What is the SMILES notation for 1-N-(1,3-benzothiazol-2-ylmethyl)-4-methylpentane-1,2-diamine?
The canonical SMILES for 1-N-(1,3-benzothiazol-2-ylmethyl)-4-methylpentane-1,2-diamine is CC(C)CC(N)CNCc1nc2ccccc2s1.
What is the InChIKey of 1-N-(1,3-benzothiazol-2-ylmethyl)-4-methylpentane-1,2-diamine?
The InChIKey is DDLOMAPZQJKXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-10(2)7-11(15)8-16-9-14-17-12-5-3-4-6-13(12)18-14/h3-6,10-11,16H,7-9,15H2,1-2H3.
What are the key properties of 1-N-(1,3-benzothiazol-2-ylmethyl)-4-methylpentane-1,2-diamine?
1-N-(1,3-benzothiazol-2-ylmethyl)-4-methylpentane-1,2-diamine has a molecular weight of 263.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,3-benzothiazol-2-ylmethyl)-4-methylpentane-1,2-diamine is sourced from PubChem (CID 83961865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).