N-[(1-ethoxycycloheptyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine

C18H31NOS — CID 102834029

IUPACN-[(1-ethoxycycloheptyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccsc1C)C1(OCC)CCCCCC1
InChIInChI=1S/C18H31NOS/c1-4-13-19-17(16-10-14-21-15(16)3)18(20-5-2)11-8-6-7-9-12-18/h10,14,17,19H,4-9,11-13H2,1-3H3
InChIKeyRGYIOQQPWZOMHL-UHFFFAOYSA-N
MW309.52 g/mol
LogP5.23
Rot. Bonds7

About N-[(1-ethoxycycloheptyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine

N-[(1-ethoxycycloheptyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine (PubChem CID 102834029) has the molecular formula C18H31NOS and a molecular weight of 309.52 g/mol. Its IUPAC name is N-[(1-ethoxycycloheptyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1-ethoxycycloheptyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
PubChem CID102834029
Molecular FormulaC18H31NOS
Molecular Weight309.52 g/mol
Exact Mass309.21
IUPAC NameN-[(1-ethoxycycloheptyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccsc1C)C1(OCC)CCCCCC1
InChIInChI=1S/C18H31NOS/c1-4-13-19-17(16-10-14-21-15(16)3)18(20-5-2)11-8-6-7-9-12-18/h10,14,17,19H,4-9,11-13H2,1-3H3
InChIKeyRGYIOQQPWZOMHL-UHFFFAOYSA-N
XLogP5.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.52
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-ethoxycyclohexyl)-(2-methylphenyl)methyl]propan-1-amine
CID 116764251
N-[(1-ethoxy-4-methylcyclohexyl)-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102833988
N-[(2,4-dimethylphenyl)-(1-ethoxycyclopentyl)methyl]propan-1-amine
CID 116762398
N-[(1-ethoxycyclohexyl)-phenylmethyl]propan-1-amine
CID 116764179
N-[(1-methoxycycloheptyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 116770493
N-[(4-chlorophenyl)-(1-ethoxycyclohexyl)methyl]propan-1-amine
CID 116764229
N-[(3-bromothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine
CID 116770975
N-[(1-ethoxycyclohexyl)-(furan-3-yl)methyl]propan-1-amine
CID 116764210
N-[(4-chloro-2-fluorophenyl)-(1-ethoxycyclopentyl)methyl]propan-1-amine
CID 116762384
N-[(1-ethoxycyclopentyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 116762445
1-(3-bromothiophen-2-yl)-1-(1-ethoxycycloheptyl)-N-methylmethanamine
CID 116770817
N-[cyclohexen-1-yl-(1-ethoxycyclohexyl)methyl]propan-1-amine
CID 106654605

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethoxycycloheptyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(1-ethoxycycloheptyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine (CID 102834029) is N-[(1-ethoxycycloheptyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(1-ethoxycycloheptyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(1-ethoxycycloheptyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine is CCCNC(c1ccsc1C)C1(OCC)CCCCCC1.
What is the InChIKey of N-[(1-ethoxycycloheptyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine?
The InChIKey is RGYIOQQPWZOMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NOS/c1-4-13-19-17(16-10-14-21-15(16)3)18(20-5-2)11-8-6-7-9-12-18/h10,14,17,19H,4-9,11-13H2,1-3H3.
What are the key properties of N-[(1-ethoxycycloheptyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine?
N-[(1-ethoxycycloheptyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine has a molecular weight of 309.52 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethoxycycloheptyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 102834029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).