N-[(3-bromothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine

C16H26BrNOS — CID 116770975

IUPACN-[(3-bromothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine
SMILESCCNC(c1sccc1Br)C1(OCC)CCCCCC1
InChIInChI=1S/C16H26BrNOS/c1-3-18-15(14-13(17)9-12-20-14)16(19-4-2)10-7-5-6-8-11-16/h9,12,15,18H,3-8,10-11H2,1-2H3
InChIKeyPWRBBSKCMHXTAJ-UHFFFAOYSA-N
MW360.36 g/mol
LogP5.29
Rot. Bonds6

About N-[(3-bromothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine

N-[(3-bromothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine (PubChem CID 116770975) has the molecular formula C16H26BrNOS and a molecular weight of 360.36 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine
PubChem CID116770975
Molecular FormulaC16H26BrNOS
Molecular Weight360.36 g/mol
Exact Mass359.09
IUPAC NameN-[(3-bromothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine
SMILESCCNC(c1sccc1Br)C1(OCC)CCCCCC1
InChIInChI=1S/C16H26BrNOS/c1-3-18-15(14-13(17)9-12-20-14)16(19-4-2)10-7-5-6-8-11-16/h9,12,15,18H,3-8,10-11H2,1-2H3
InChIKeyPWRBBSKCMHXTAJ-UHFFFAOYSA-N
XLogP5.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.36
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3-bromothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-bromothiophen-2-yl)-(1-ethoxy-4,4-dimethylcyclohexyl)methyl]ethanamine
CID 116768848
1-(3-bromothiophen-2-yl)-1-(1-ethoxycycloheptyl)-N-methylmethanamine
CID 116770817
2-(3-bromothiophen-2-yl)-1-(1-ethoxycyclopentyl)-N-ethylethanamine
CID 116762214
[(3-bromothiophen-2-yl)-(1-ethoxy-4-methylcyclohexyl)methyl]hydrazine
CID 105277390
[(3-bromothiophen-2-yl)-(4-ethoxyoxan-4-yl)methyl]hydrazine
CID 105276955
1-(3-bromothiophen-2-yl)-1-(1-methoxycyclohexyl)-N-methylmethanamine
CID 116762885
N-[(1-ethoxycycloheptyl)-(4-methylphenyl)methyl]ethanamine
CID 116771044
N-[(5-chlorothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine
CID 116771030
N-[(1-ethoxycycloheptyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102834029
N-[(1-ethoxycyclopentyl)-phenylmethyl]ethanamine
CID 116762125
N-[(3-bromothiophen-2-yl)-(4-methoxyoxan-4-yl)methyl]propan-1-amine
CID 116765142
N-[(1-ethoxycyclopentyl)-(4-fluorophenyl)methyl]ethanamine
CID 116762251

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine (CID 116770975) is N-[(3-bromothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine is CCNC(c1sccc1Br)C1(OCC)CCCCCC1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine?
The InChIKey is PWRBBSKCMHXTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNOS/c1-3-18-15(14-13(17)9-12-20-14)16(19-4-2)10-7-5-6-8-11-16/h9,12,15,18H,3-8,10-11H2,1-2H3.
What are the key properties of N-[(3-bromothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine?
N-[(3-bromothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine has a molecular weight of 360.36 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine is sourced from PubChem (CID 116770975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).