N-[(5-chlorothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine

C16H26ClNOS — CID 116771030

IUPACN-[(5-chlorothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)s1)C1(OCC)CCCCCC1
InChIInChI=1S/C16H26ClNOS/c1-3-18-15(13-9-10-14(17)20-13)16(19-4-2)11-7-5-6-8-12-16/h9-10,15,18H,3-8,11-12H2,1-2H3
InChIKeyANSZAYMPSXGXCR-UHFFFAOYSA-N
MW315.91 g/mol
LogP5.18
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine

N-[(5-chlorothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine (PubChem CID 116771030) has the molecular formula C16H26ClNOS and a molecular weight of 315.91 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine
PubChem CID116771030
Molecular FormulaC16H26ClNOS
Molecular Weight315.91 g/mol
Exact Mass315.14
IUPAC NameN-[(5-chlorothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)s1)C1(OCC)CCCCCC1
InChIInChI=1S/C16H26ClNOS/c1-3-18-15(13-9-10-14(17)20-13)16(19-4-2)11-7-5-6-8-12-16/h9-10,15,18H,3-8,11-12H2,1-2H3
InChIKeyANSZAYMPSXGXCR-UHFFFAOYSA-N
XLogP5.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.91
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chlorothiophen-2-yl)-1-(1-ethoxycyclohexyl)-N-ethylethanamine
CID 116764052
(5-chlorothiophen-2-yl)-(1-ethoxycyclohexyl)methanol
CID 116753583
[(5-chlorothiophen-2-yl)-(1-ethoxy-4,4-dimethylcyclohexyl)methyl]hydrazine
CID 105277901
[(5-chlorothiophen-2-yl)-(4-ethoxyoxan-4-yl)methyl]hydrazine
CID 105276892
2-(5-chlorothiophen-2-yl)-1-(1-ethoxycyclohexyl)-N-methylethanamine
CID 116763846
N-[(1-ethoxycycloheptyl)-(4-methylphenyl)methyl]ethanamine
CID 116771044
N-[(1-ethoxy-4-methylcyclohexyl)-(5-methylthiophen-2-yl)methyl]ethanamine
CID 116767370
N-[(1-ethoxycyclopentyl)-phenylmethyl]ethanamine
CID 116762125
N-[(2,3-dichlorophenyl)-(1-ethoxycyclopentyl)methyl]ethanamine
CID 116762307
N-[(3-bromothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine
CID 116770975
N-[(1-ethoxycyclopentyl)-(4-fluorophenyl)methyl]ethanamine
CID 116762251
N-[(1-ethoxycyclopentyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 116762310

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine (CID 116771030) is N-[(5-chlorothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine is CCNC(c1ccc(Cl)s1)C1(OCC)CCCCCC1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine?
The InChIKey is ANSZAYMPSXGXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNOS/c1-3-18-15(13-9-10-14(17)20-13)16(19-4-2)11-7-5-6-8-12-16/h9-10,15,18H,3-8,11-12H2,1-2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine?
N-[(5-chlorothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine has a molecular weight of 315.91 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine is sourced from PubChem (CID 116771030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).