3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(thiophen-2-ylmethyl)heptan-1-amine

C20H35NOS — CID 4975210

IUPAC3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(thiophen-2-ylmethyl)heptan-1-amine
SMILESCC(C)CCC(CCNCc1cccs1)C1CCOC(C)(C)C1
InChIInChI=1S/C20H35NOS/c1-16(2)7-8-17(18-10-12-22-20(3,4)14-18)9-11-21-15-19-6-5-13-23-19/h5-6,13,16-18,21H,7-12,14-15H2,1-4H3
InChIKeyANGFVBLURPTQHP-UHFFFAOYSA-N
MW337.57 g/mol
LogP5.49
Rot. Bonds9

About 3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(thiophen-2-ylmethyl)heptan-1-amine

3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(thiophen-2-ylmethyl)heptan-1-amine (PubChem CID 4975210) has the molecular formula C20H35NOS and a molecular weight of 337.57 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(thiophen-2-ylmethyl)heptan-1-amine.

Molecular Properties

Compound Name3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(thiophen-2-ylmethyl)heptan-1-amine
PubChem CID4975210
Molecular FormulaC20H35NOS
Molecular Weight337.57 g/mol
Exact Mass337.24
IUPAC Name3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(thiophen-2-ylmethyl)heptan-1-amine
SMILESCC(C)CCC(CCNCc1cccs1)C1CCOC(C)(C)C1
InChIInChI=1S/C20H35NOS/c1-16(2)7-8-17(18-10-12-22-20(3,4)14-18)9-11-21-15-19-6-5-13-23-19/h5-6,13,16-18,21H,7-12,14-15H2,1-4H3
InChIKeyANGFVBLURPTQHP-UHFFFAOYSA-N
XLogP5.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.57
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(thiophen-2-ylmethyl)azanium
CID 7554252
(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylheptan-1-amine
CID 7582478
(3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine
CID 7093998
(3S)-N-[dimethylidene-(4-methylphenyl)-λ6-sulfanyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine
CID 34253767
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(furan-2-ylmethyl)azanium
CID 7094282
(2R)-4-(thiophen-2-ylmethylamino)butan-2-ol
CID 96500236
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-[(E)-3-phenylprop-2-enyl]azanium
CID 7094767
N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine
CID 7641114
(3R)-4-(2-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-(pyridin-3-ylmethyl)butan-1-amine
CID 40634731
(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]pentan-1-amine
CID 2028700
3-piperidin-3-yl-N-(thiophen-2-ylmethyl)butan-1-amine
CID 81044233
4-[[[4-(3,4-dichlorophenyl)-3-(2,2-dimethyloxan-4-yl)butyl]amino]methyl]-N,N-dimethylaniline
CID 23568989

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(thiophen-2-ylmethyl)heptan-1-amine?
The IUPAC name of 3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(thiophen-2-ylmethyl)heptan-1-amine (CID 4975210) is 3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(thiophen-2-ylmethyl)heptan-1-amine.
What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(thiophen-2-ylmethyl)heptan-1-amine?
The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(thiophen-2-ylmethyl)heptan-1-amine is CC(C)CCC(CCNCc1cccs1)C1CCOC(C)(C)C1.
What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(thiophen-2-ylmethyl)heptan-1-amine?
The InChIKey is ANGFVBLURPTQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NOS/c1-16(2)7-8-17(18-10-12-22-20(3,4)14-18)9-11-21-15-19-6-5-13-23-19/h5-6,13,16-18,21H,7-12,14-15H2,1-4H3.
What are the key properties of 3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(thiophen-2-ylmethyl)heptan-1-amine?
3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(thiophen-2-ylmethyl)heptan-1-amine has a molecular weight of 337.57 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(thiophen-2-ylmethyl)heptan-1-amine is sourced from PubChem (CID 4975210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).