N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-4-methoxybutan-1-amine

C13H17ClN2OS — CID 106242705

IUPACN-(1,3-benzothiazol-2-ylmethyl)-3-chloro-4-methoxybutan-1-amine
SMILESCOCC(Cl)CCNCc1nc2ccccc2s1
InChIInChI=1S/C13H17ClN2OS/c1-17-9-10(14)6-7-15-8-13-16-11-4-2-3-5-12(11)18-13/h2-5,10,15H,6-9H2,1H3
InChIKeyZCCPARXNNDKTHC-UHFFFAOYSA-N
MW284.81 g/mol
LogP3.03
Rot. Bonds7

About N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-4-methoxybutan-1-amine

N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-4-methoxybutan-1-amine (PubChem CID 106242705) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-4-methoxybutan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-3-chloro-4-methoxybutan-1-amine
PubChem CID106242705
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-3-chloro-4-methoxybutan-1-amine
SMILESCOCC(Cl)CCNCc1nc2ccccc2s1
InChIInChI=1S/C13H17ClN2OS/c1-17-9-10(14)6-7-15-8-13-16-11-4-2-3-5-12(11)18-13/h2-5,10,15H,6-9H2,1H3
InChIKeyZCCPARXNNDKTHC-UHFFFAOYSA-N
XLogP3.03
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-4-chloropentan-1-amine
CID 106122135
4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol
CID 64912246
N-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine
CID 103605002
N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine
CID 60672423
N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156
1-(1,3-benzothiazol-2-yl)-3-(2-methoxyethylamino)propan-2-ol
CID 79818238
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
CID 47133738
1-(1,3-benzothiazol-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol
CID 106255133
1-(1,3-benzothiazol-2-yl)-3-methoxypropan-2-amine
CID 63197747
4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol
CID 83961861
N-(1,3-benzothiazol-2-ylmethyl)-2-(cyclopropylmethoxy)ethanamine
CID 114097893
3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]butan-1-amine
CID 106242618

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-4-methoxybutan-1-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-4-methoxybutan-1-amine (CID 106242705) is N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-4-methoxybutan-1-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-4-methoxybutan-1-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-4-methoxybutan-1-amine is COCC(Cl)CCNCc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-4-methoxybutan-1-amine?
The InChIKey is ZCCPARXNNDKTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-17-9-10(14)6-7-15-8-13-16-11-4-2-3-5-12(11)18-13/h2-5,10,15H,6-9H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-4-methoxybutan-1-amine?
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-4-methoxybutan-1-amine has a molecular weight of 284.81 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-4-methoxybutan-1-amine is sourced from PubChem (CID 106242705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).