(3-cyclopropyloxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine

C18H21NOS — CID 105051653

IUPAC(3-cyclopropyloxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
SMILESNC(c1cccc(OC2CC2)c1)c1cc2c(s1)CCCC2
InChIInChI=1S/C18H21NOS/c19-18(17-11-12-4-1-2-7-16(12)21-17)13-5-3-6-15(10-13)20-14-8-9-14/h3,5-6,10-11,14,18H,1-2,4,7-9,19H2
InChIKeyXWIUNRZPZUXVMM-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.22
Rot. Bonds4

About (3-cyclopropyloxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine

(3-cyclopropyloxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine (PubChem CID 105051653) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is (3-cyclopropyloxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine.

Molecular Properties

Compound Name(3-cyclopropyloxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
PubChem CID105051653
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name(3-cyclopropyloxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
SMILESNC(c1cccc(OC2CC2)c1)c1cc2c(s1)CCCC2
InChIInChI=1S/C18H21NOS/c19-18(17-11-12-4-1-2-7-16(12)21-17)13-5-3-6-15(10-13)20-14-8-9-14/h3,5-6,10-11,14,18H,1-2,4,7-9,19H2
InChIKeyXWIUNRZPZUXVMM-UHFFFAOYSA-N
XLogP4.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[3-(trifluoromethoxy)phenyl]methanamine
CID 115854012
4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[3-(trifluoromethyl)phenyl]methanamine
CID 115850597
(4-bromothiophen-2-yl)-(3-cyclopropyloxyphenyl)methanamine
CID 114521727
(4-propan-2-yloxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 43464519
(3,5-dimethylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 115797432
(3-cyclopropyloxyphenyl)-(3,5-difluorophenyl)methanamine
CID 114521611
(3-cyclopropyloxyphenyl)-(3,4-difluorophenyl)methanamine
CID 114521500
(3-chloro-4-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 107561932
1-(3-methoxyphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 115785734
(3-cyclobutylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 115839041
(2S)-2-amino-2-(3-cyclopropyloxyphenyl)ethanol
CID 129319999
(3-chloro-4-iodophenyl)-(3-cyclopropyloxyphenyl)methanamine
CID 103216448

Frequently Asked Questions

What is the IUPAC name of (3-cyclopropyloxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
The IUPAC name of (3-cyclopropyloxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine (CID 105051653) is (3-cyclopropyloxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine.
What is the SMILES notation for (3-cyclopropyloxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
The canonical SMILES for (3-cyclopropyloxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine is NC(c1cccc(OC2CC2)c1)c1cc2c(s1)CCCC2.
What is the InChIKey of (3-cyclopropyloxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
The InChIKey is XWIUNRZPZUXVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c19-18(17-11-12-4-1-2-7-16(12)21-17)13-5-3-6-15(10-13)20-14-8-9-14/h3,5-6,10-11,14,18H,1-2,4,7-9,19H2.
What are the key properties of (3-cyclopropyloxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
(3-cyclopropyloxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine has a molecular weight of 299.44 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyloxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine is sourced from PubChem (CID 105051653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).