N-[2-[(1R,2S)-2-methoxycyclohexyl]ethyl]prop-2-en-1-amine

C12H23NO — CID 97035403

IUPACN-[2-[(1R,2S)-2-methoxycyclohexyl]ethyl]prop-2-en-1-amine
SMILESC=CCNCC[C@H]1CCCC[C@@H]1OC
InChIInChI=1S/C12H23NO/c1-3-9-13-10-8-11-6-4-5-7-12(11)14-2/h3,11-13H,1,4-10H2,2H3/t11-,12+/m1/s1
InChIKeyKQNLBHHVVYDUHK-NEPJUHHUSA-N
MW197.32 g/mol
LogP2.36
Rot. Bonds6

About N-[2-[(1R,2S)-2-methoxycyclohexyl]ethyl]prop-2-en-1-amine

N-[2-[(1R,2S)-2-methoxycyclohexyl]ethyl]prop-2-en-1-amine (PubChem CID 97035403) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is N-[2-[(1R,2S)-2-methoxycyclohexyl]ethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[2-[(1R,2S)-2-methoxycyclohexyl]ethyl]prop-2-en-1-amine
PubChem CID97035403
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC NameN-[2-[(1R,2S)-2-methoxycyclohexyl]ethyl]prop-2-en-1-amine
SMILESC=CCNCC[C@H]1CCCC[C@@H]1OC
InChIInChI=1S/C12H23NO/c1-3-9-13-10-8-11-6-4-5-7-12(11)14-2/h3,11-13H,1,4-10H2,2H3/t11-,12+/m1/s1
InChIKeyKQNLBHHVVYDUHK-NEPJUHHUSA-N
XLogP2.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,2S)-2-methoxycyclohexyl]ethyl]prop-2-en-1-amine?
The IUPAC name of N-[2-[(1R,2S)-2-methoxycyclohexyl]ethyl]prop-2-en-1-amine (CID 97035403) is N-[2-[(1R,2S)-2-methoxycyclohexyl]ethyl]prop-2-en-1-amine.
What is the SMILES notation for N-[2-[(1R,2S)-2-methoxycyclohexyl]ethyl]prop-2-en-1-amine?
The canonical SMILES for N-[2-[(1R,2S)-2-methoxycyclohexyl]ethyl]prop-2-en-1-amine is C=CCNCC[C@H]1CCCC[C@@H]1OC.
What is the InChIKey of N-[2-[(1R,2S)-2-methoxycyclohexyl]ethyl]prop-2-en-1-amine?
The InChIKey is KQNLBHHVVYDUHK-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H23NO/c1-3-9-13-10-8-11-6-4-5-7-12(11)14-2/h3,11-13H,1,4-10H2,2H3/t11-,12+/m1/s1.
What are the key properties of N-[2-[(1R,2S)-2-methoxycyclohexyl]ethyl]prop-2-en-1-amine?
N-[2-[(1R,2S)-2-methoxycyclohexyl]ethyl]prop-2-en-1-amine has a molecular weight of 197.32 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,2S)-2-methoxycyclohexyl]ethyl]prop-2-en-1-amine is sourced from PubChem (CID 97035403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).