N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methylheptan-3-amine

C17H26N2S — CID 43094200

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methylheptan-3-amine
SMILESCCC(C)CC(CC)NCCc1nc2ccccc2s1
InChIInChI=1S/C17H26N2S/c1-4-13(3)12-14(5-2)18-11-10-17-19-15-8-6-7-9-16(15)20-17/h6-9,13-14,18H,4-5,10-12H2,1-3H3
InChIKeyPAFMVALKSPJKSV-UHFFFAOYSA-N
MW290.48 g/mol
LogP4.64
Rot. Bonds8

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methylheptan-3-amine

N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methylheptan-3-amine (PubChem CID 43094200) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methylheptan-3-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methylheptan-3-amine
PubChem CID43094200
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methylheptan-3-amine
SMILESCCC(C)CC(CC)NCCc1nc2ccccc2s1
InChIInChI=1S/C17H26N2S/c1-4-13(3)12-14(5-2)18-11-10-17-19-15-8-6-7-9-16(15)20-17/h6-9,13-14,18H,4-5,10-12H2,1-3H3
InChIKeyPAFMVALKSPJKSV-UHFFFAOYSA-N
XLogP4.64
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 43203650
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-iodophenyl)ethanamine
CID 43768180
1-(1,3-benzothiazol-2-yl)-N-methylbutan-2-amine
CID 63201773
5-(1,3-benzothiazol-2-yl)-N-ethylpentan-2-amine
CID 79818955
1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine
CID 83961929
1-(1,3-benzothiazol-2-yl)-N-ethyl-3-methylpentan-1-amine
CID 43314724
N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine
CID 43204584
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanamide;hydrochloride
CID 119272637
2-(4-bromo-3-methylbutyl)-1,3-benzothiazole
CID 79818549
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methylheptan-3-amine?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methylheptan-3-amine (CID 43094200) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methylheptan-3-amine.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methylheptan-3-amine?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methylheptan-3-amine is CCC(C)CC(CC)NCCc1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methylheptan-3-amine?
The InChIKey is PAFMVALKSPJKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-4-13(3)12-14(5-2)18-11-10-17-19-15-8-6-7-9-16(15)20-17/h6-9,13-14,18H,4-5,10-12H2,1-3H3.
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methylheptan-3-amine?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methylheptan-3-amine has a molecular weight of 290.48 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methylheptan-3-amine is sourced from PubChem (CID 43094200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).