trans-(1S,5R)-N-(3-ethoxypropyl)-3,3,5-trimethylcyclohexan-1-amine

C14H29NO — CID 8024888

IUPACtrans-(1S,5R)-N-(3-ethoxypropyl)-3,3,5-trimethylcyclohexan-1-amine
SMILESCCOCCCN[C@H]1C[C@H](C)CC(C)(C)C1
InChIInChI=1S/C14H29NO/c1-5-16-8-6-7-15-13-9-12(2)10-14(3,4)11-13/h12-13,15H,5-11H2,1-4H3/t12-,13-/m0/s1
InChIKeyVWPDFPJVRWAPBU-STQMWFEESA-N
MW227.39 g/mol
LogP3.22
Rot. Bonds6

About trans-(1S,5R)-N-(3-ethoxypropyl)-3,3,5-trimethylcyclohexan-1-amine

trans-(1S,5R)-N-(3-ethoxypropyl)-3,3,5-trimethylcyclohexan-1-amine (PubChem CID 8024888) has the molecular formula C14H29NO and a molecular weight of 227.39 g/mol. Its IUPAC name is trans-(1S,5R)-N-(3-ethoxypropyl)-3,3,5-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,5R)-N-(3-ethoxypropyl)-3,3,5-trimethylcyclohexan-1-amine
PubChem CID8024888
Molecular FormulaC14H29NO
Molecular Weight227.39 g/mol
Exact Mass227.22
IUPAC Nametrans-(1S,5R)-N-(3-ethoxypropyl)-3,3,5-trimethylcyclohexan-1-amine
SMILESCCOCCCN[C@H]1C[C@H](C)CC(C)(C)C1
InChIInChI=1S/C14H29NO/c1-5-16-8-6-7-15-13-9-12(2)10-14(3,4)11-13/h12-13,15H,5-11H2,1-4H3/t12-,13-/m0/s1
InChIKeyVWPDFPJVRWAPBU-STQMWFEESA-N
XLogP3.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(cyclopropylmethoxy)propyl]-3,3,5-trimethylcyclohexan-1-amine
CID 43081894
N-[2-[2-(dimethylamino)ethoxy]ethyl]-3,3,5-trimethylcyclohexan-1-amine
CID 113357739
N'-(3,3,5-trimethylcyclohexyl)ethane-1,2-diamine
CID 60887199
4-ethoxy-N-[2-(3,3,5-trimethylcyclohexyl)oxyethyl]butan-1-amine
CID 62597985
4-[(3,3,5-trimethylcyclohexyl)amino]butane-1-sulfonic acid
CID 146217764
N-[3-(2-ethoxyethoxy)propyl]cyclopropanamine
CID 62445452
3-ethoxypropyl-[(1R,5S)-3,3,5-trimethylcyclohexyl]azanium
CID 8024889
trans-(1R,3R)-N-(2-ethoxyethyl)-3-methylcyclohexan-1-amine
CID 93051534
4-[[(3,3,5-trimethylcyclohexyl)amino]methyl]cyclohexan-1-ol
CID 114146901
2,2-dimethyl-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 166238775
N-(2-ethoxyethyl)-4-methylcyclohexan-1-amine
CID 43387964
4,4-dimethyl-1-[[(3,3,5-trimethylcyclohexyl)amino]methyl]cyclohexan-1-ol
CID 65115104

Frequently Asked Questions

What is the IUPAC name of trans-(1S,5R)-N-(3-ethoxypropyl)-3,3,5-trimethylcyclohexan-1-amine?
The IUPAC name of trans-(1S,5R)-N-(3-ethoxypropyl)-3,3,5-trimethylcyclohexan-1-amine (CID 8024888) is trans-(1S,5R)-N-(3-ethoxypropyl)-3,3,5-trimethylcyclohexan-1-amine.
What is the SMILES notation for trans-(1S,5R)-N-(3-ethoxypropyl)-3,3,5-trimethylcyclohexan-1-amine?
The canonical SMILES for trans-(1S,5R)-N-(3-ethoxypropyl)-3,3,5-trimethylcyclohexan-1-amine is CCOCCCN[C@H]1C[C@H](C)CC(C)(C)C1.
What is the InChIKey of trans-(1S,5R)-N-(3-ethoxypropyl)-3,3,5-trimethylcyclohexan-1-amine?
The InChIKey is VWPDFPJVRWAPBU-STQMWFEESA-N. The full InChI is InChI=1S/C14H29NO/c1-5-16-8-6-7-15-13-9-12(2)10-14(3,4)11-13/h12-13,15H,5-11H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of trans-(1S,5R)-N-(3-ethoxypropyl)-3,3,5-trimethylcyclohexan-1-amine?
trans-(1S,5R)-N-(3-ethoxypropyl)-3,3,5-trimethylcyclohexan-1-amine has a molecular weight of 227.39 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,5R)-N-(3-ethoxypropyl)-3,3,5-trimethylcyclohexan-1-amine is sourced from PubChem (CID 8024888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).