N-[(1-methoxy-4,4-dimethylcyclohexyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine

C18H31NOS — CID 116769729

IUPACN-[(1-methoxy-4,4-dimethylcyclohexyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)s1)C1(OC)CCC(C)(C)CC1
InChIInChI=1S/C18H31NOS/c1-6-13-19-16(15-8-7-14(2)21-15)18(20-5)11-9-17(3,4)10-12-18/h7-8,16,19H,6,9-13H2,1-5H3
InChIKeyTXVYYWVBTDUINK-UHFFFAOYSA-N
MW309.52 g/mol
LogP5.08
Rot. Bonds6

About N-[(1-methoxy-4,4-dimethylcyclohexyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine

N-[(1-methoxy-4,4-dimethylcyclohexyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 116769729) has the molecular formula C18H31NOS and a molecular weight of 309.52 g/mol. Its IUPAC name is N-[(1-methoxy-4,4-dimethylcyclohexyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1-methoxy-4,4-dimethylcyclohexyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
PubChem CID116769729
Molecular FormulaC18H31NOS
Molecular Weight309.52 g/mol
Exact Mass309.21
IUPAC NameN-[(1-methoxy-4,4-dimethylcyclohexyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)s1)C1(OC)CCC(C)(C)CC1
InChIInChI=1S/C18H31NOS/c1-6-13-19-16(15-8-7-14(2)21-15)18(20-5)11-9-17(3,4)10-12-18/h7-8,16,19H,6,9-13H2,1-5H3
InChIKeyTXVYYWVBTDUINK-UHFFFAOYSA-N
XLogP5.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.52
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-methoxycyclohexyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 116763483
N-[cyclohexen-1-yl-(1-methoxy-4,4-dimethylcyclohexyl)methyl]propan-1-amine
CID 106654677
N,N-dimethyl-1-[(5-methylthiophen-2-yl)-(propylamino)methyl]cyclopentan-1-amine
CID 79069778
1-(1-ethoxy-4,4-dimethylcyclohexyl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine
CID 116768821
N-[(1-methoxycycloheptyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 116770493
N-[(3-bromofuran-2-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methyl]propan-1-amine
CID 116769675
N-[(1-methoxycycloheptyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 116770453
N-[(1-methoxy-4,4-dimethylcyclohexyl)-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102834015
N-[(1-methoxycyclobutyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 106783684
N-[(1-methoxy-4-methylcyclohexyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 116766820
N-[(1-ethoxy-4-methylcyclohexyl)-(5-methylthiophen-2-yl)methyl]ethanamine
CID 116767370
N-[(1-methoxycyclobutyl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 116714736

Frequently Asked Questions

What is the IUPAC name of N-[(1-methoxy-4,4-dimethylcyclohexyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(1-methoxy-4,4-dimethylcyclohexyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine (CID 116769729) is N-[(1-methoxy-4,4-dimethylcyclohexyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(1-methoxy-4,4-dimethylcyclohexyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(1-methoxy-4,4-dimethylcyclohexyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(C)s1)C1(OC)CCC(C)(C)CC1.
What is the InChIKey of N-[(1-methoxy-4,4-dimethylcyclohexyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is TXVYYWVBTDUINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NOS/c1-6-13-19-16(15-8-7-14(2)21-15)18(20-5)11-9-17(3,4)10-12-18/h7-8,16,19H,6,9-13H2,1-5H3.
What are the key properties of N-[(1-methoxy-4,4-dimethylcyclohexyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine?
N-[(1-methoxy-4,4-dimethylcyclohexyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 309.52 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methoxy-4,4-dimethylcyclohexyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 116769729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).