1-(4-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)propan-1-amine

C14H20ClNS2 — CID 115727444

IUPAC1-(4-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)propan-1-amine
SMILESCCC(NCC1CSCCS1)c1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNS2/c1-2-14(11-3-5-12(15)6-4-11)16-9-13-10-17-7-8-18-13/h3-6,13-14,16H,2,7-10H2,1H3
InChIKeyNKXNBSUXBIKBLU-UHFFFAOYSA-N
MW301.91 g/mol
LogP4.23
Rot. Bonds5

About 1-(4-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)propan-1-amine

1-(4-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)propan-1-amine (PubChem CID 115727444) has the molecular formula C14H20ClNS2 and a molecular weight of 301.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)propan-1-amine
PubChem CID115727444
Molecular FormulaC14H20ClNS2
Molecular Weight301.91 g/mol
Exact Mass301.07
IUPAC Name1-(4-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)propan-1-amine
SMILESCCC(NCC1CSCCS1)c1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNS2/c1-2-14(11-3-5-12(15)6-4-11)16-9-13-10-17-7-8-18-13/h3-6,13-14,16H,2,7-10H2,1H3
InChIKeyNKXNBSUXBIKBLU-UHFFFAOYSA-N
XLogP4.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.91
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-N-(thiolan-3-ylmethyl)propan-1-amine
CID 107131528
1-(3-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)ethanamine
CID 113262624
1-(4-chlorophenyl)-N-(thiolan-3-ylmethyl)butan-1-amine
CID 107166601
N-(1,4-dithian-2-ylmethyl)-1-(3-fluoro-4-methylphenyl)ethanamine
CID 115727305
4-[1-(thian-2-ylmethylamino)propyl]phenol
CID 80601142
1-[4-(difluoromethoxy)phenyl]-N-(1,4-dithian-2-ylmethyl)ethanamine
CID 115727418
N-[1-(4-chlorophenyl)butyl]thiolan-3-amine
CID 103902650
1-(2,5-dichlorothiophen-3-yl)-N-(1,4-dithian-2-ylmethyl)ethanamine
CID 113262622
N-[1-(4-chlorophenyl)propyl]cyclopentanamine
CID 43102155
N-(1,4-dithian-2-ylmethyl)-1-pyridin-3-ylethanamine
CID 115886460
N-(1,4-dithian-2-ylmethyl)-1-(3-nitrophenyl)butan-1-amine
CID 115727355
1-cyclopropyl-N-(1,4-dithian-2-ylmethyl)-2-methylpropan-1-amine
CID 115727439

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)propan-1-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)propan-1-amine (CID 115727444) is 1-(4-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)propan-1-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)propan-1-amine is CCC(NCC1CSCCS1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)propan-1-amine?
The InChIKey is NKXNBSUXBIKBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNS2/c1-2-14(11-3-5-12(15)6-4-11)16-9-13-10-17-7-8-18-13/h3-6,13-14,16H,2,7-10H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)propan-1-amine?
1-(4-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)propan-1-amine has a molecular weight of 301.91 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 115727444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).