2-chloro-N-[3-(cyclopropylmethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C15H22ClNOS — CID 82687043

IUPAC2-chloro-N-[3-(cyclopropylmethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESClc1cc2c(s1)CCCC2NCCCOCC1CC1
InChIInChI=1S/C15H22ClNOS/c16-15-9-12-13(3-1-4-14(12)19-15)17-7-2-8-18-10-11-5-6-11/h9,11,13,17H,1-8,10H2
InChIKeyCJSNDHUDRMCEKG-UHFFFAOYSA-N
MW299.87 g/mol
LogP4.19
Rot. Bonds7

About 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-chloro-N-[3-(cyclopropylmethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82687043) has the molecular formula C15H22ClNOS and a molecular weight of 299.87 g/mol. Its IUPAC name is 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-[3-(cyclopropylmethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82687043
Molecular FormulaC15H22ClNOS
Molecular Weight299.87 g/mol
Exact Mass299.11
IUPAC Name2-chloro-N-[3-(cyclopropylmethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESClc1cc2c(s1)CCCC2NCCCOCC1CC1
InChIInChI=1S/C15H22ClNOS/c16-15-9-12-13(3-1-4-14(12)19-15)17-7-2-8-18-10-11-5-6-11/h9,11,13,17H,1-8,10H2
InChIKeyCJSNDHUDRMCEKG-UHFFFAOYSA-N
XLogP4.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.87
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol
CID 106840669
N-(2-but-3-enoxyethyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114183564
5-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpentan-1-ol
CID 106157693
2-bromo-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687505
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82686064
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylethanesulfonamide
CID 114174798
tert-butyl N-[2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]carbamate
CID 107241349
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetamide
CID 82686236
2-chloro-N-(3-methylsulfanylpropyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81251743
2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114615539
2-chloro-N-(cyclohex-3-en-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689681
2-chloro-N-(5-methylhexyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 113287334

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82687043) is 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Clc1cc2c(s1)CCCC2NCCCOCC1CC1.
What is the InChIKey of 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is CJSNDHUDRMCEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNOS/c16-15-9-12-13(3-1-4-14(12)19-15)17-7-2-8-18-10-11-5-6-11/h9,11,13,17H,1-8,10H2.
What are the key properties of 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-[3-(cyclopropylmethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 299.87 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82687043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).