1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine

C14H21N3S — CID 83961929

IUPAC1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine
SMILESCC(C)C(N)CNCCc1nc2ccccc2s1
InChIInChI=1S/C14H21N3S/c1-10(2)11(15)9-16-8-7-14-17-12-5-3-4-6-13(12)18-14/h3-6,10-11,16H,7-9,15H2,1-2H3
InChIKeyGVYRXDMAWCJDJL-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.41
Rot. Bonds6

About 1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine

1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine (PubChem CID 83961929) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine
PubChem CID83961929
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine
SMILESCC(C)C(N)CNCCc1nc2ccccc2s1
InChIInChI=1S/C14H21N3S/c1-10(2)11(15)9-16-8-7-14-17-12-5-3-4-6-13(12)18-14/h3-6,10-11,16H,7-9,15H2,1-2H3
InChIKeyGVYRXDMAWCJDJL-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(1,3-benzothiazol-2-yl)-2-methylhexan-3-amine
CID 79818307
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631
2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine
CID 43654900
1-N-(1,3-benzothiazol-2-ylmethyl)-4-methylpentane-1,2-diamine
CID 83961865
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 43203650
(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanamide;hydrochloride
CID 119272637
1-(1,3-benzothiazol-2-yl)-4-methylpentan-3-ol
CID 104631696
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-iodophenyl)ethanamine
CID 43768180
2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 28656150
2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanediamide
CID 119956149
2-(1,3-benzothiazol-2-yl)-N-[(4-bromophenyl)methyl]ethanamine
CID 28656147

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine?
The IUPAC name of 1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine (CID 83961929) is 1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine.
What is the SMILES notation for 1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine?
The canonical SMILES for 1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine is CC(C)C(N)CNCCc1nc2ccccc2s1.
What is the InChIKey of 1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine?
The InChIKey is GVYRXDMAWCJDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-10(2)11(15)9-16-8-7-14-17-12-5-3-4-6-13(12)18-14/h3-6,10-11,16H,7-9,15H2,1-2H3.
What are the key properties of 1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine?
1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine has a molecular weight of 263.41 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine is sourced from PubChem (CID 83961929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).