1-(3-chlorophenyl)-N-(thian-4-ylmethyl)ethanamine

C14H20ClNS — CID 115625455

IUPAC1-(3-chlorophenyl)-N-(thian-4-ylmethyl)ethanamine
SMILESCC(NCC1CCSCC1)c1cccc(Cl)c1
InChIInChI=1S/C14H20ClNS/c1-11(13-3-2-4-14(15)9-13)16-10-12-5-7-17-8-6-12/h2-4,9,11-12,16H,5-8,10H2,1H3
InChIKeyXFROZGRLQQIDKI-UHFFFAOYSA-N
MW269.84 g/mol
LogP4.13
Rot. Bonds4

About 1-(3-chlorophenyl)-N-(thian-4-ylmethyl)ethanamine

1-(3-chlorophenyl)-N-(thian-4-ylmethyl)ethanamine (PubChem CID 115625455) has the molecular formula C14H20ClNS and a molecular weight of 269.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(thian-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(thian-4-ylmethyl)ethanamine
PubChem CID115625455
Molecular FormulaC14H20ClNS
Molecular Weight269.84 g/mol
Exact Mass269.10
IUPAC Name1-(3-chlorophenyl)-N-(thian-4-ylmethyl)ethanamine
SMILESCC(NCC1CCSCC1)c1cccc(Cl)c1
InChIInChI=1S/C14H20ClNS/c1-11(13-3-2-4-14(15)9-13)16-10-12-5-7-17-8-6-12/h2-4,9,11-12,16H,5-8,10H2,1H3
InChIKeyXFROZGRLQQIDKI-UHFFFAOYSA-N
XLogP4.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.84
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(3-chlorophenyl)-N-(cyclopentylmethyl)ethanamine
CID 81366631
(1S)-1-(3-chlorophenyl)-N-[(3,3-difluorocyclopentyl)methyl]ethanamine
CID 114223881
1-(3-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)ethanamine
CID 113262624
(1R)-1-(3-chlorophenyl)-N-(2-cyclopropylethyl)ethanamine
CID 81371851
1-(3-methylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107295474
(1S)-1-(3-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132275
1-(3-chlorophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
CID 113260530
(1R)-1-(3-chlorophenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 81372258
1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115720001
1-(3-chlorophenyl)-N-(1,3-dioxan-4-ylmethyl)ethanamine
CID 81102298
[1-(3-chlorophenyl)ethylamino]methanethiol
CID 88942824
1-(3-chlorophenyl)-N-[(4-cyclopropylphenyl)methyl]ethanamine
CID 79978825

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(thian-4-ylmethyl)ethanamine?
The IUPAC name of 1-(3-chlorophenyl)-N-(thian-4-ylmethyl)ethanamine (CID 115625455) is 1-(3-chlorophenyl)-N-(thian-4-ylmethyl)ethanamine.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(thian-4-ylmethyl)ethanamine?
The canonical SMILES for 1-(3-chlorophenyl)-N-(thian-4-ylmethyl)ethanamine is CC(NCC1CCSCC1)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-(thian-4-ylmethyl)ethanamine?
The InChIKey is XFROZGRLQQIDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNS/c1-11(13-3-2-4-14(15)9-13)16-10-12-5-7-17-8-6-12/h2-4,9,11-12,16H,5-8,10H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-N-(thian-4-ylmethyl)ethanamine?
1-(3-chlorophenyl)-N-(thian-4-ylmethyl)ethanamine has a molecular weight of 269.84 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(thian-4-ylmethyl)ethanamine is sourced from PubChem (CID 115625455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).