N-(1H-imidazol-2-ylmethyl)-N-methyl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanamine

C15H23N3 — CID 50963651

IUPACN-(1H-imidazol-2-ylmethyl)-N-methyl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanamine
SMILESC=C(C)[C@@H]1CC=C(CN(C)Cc2ncc[nH]2)CC1
InChIInChI=1S/C15H23N3/c1-12(2)14-6-4-13(5-7-14)10-18(3)11-15-16-8-9-17-15/h4,8-9,14H,1,5-7,10-11H2,2-3H3,(H,16,17)/t14-/m1/s1
InChIKeyXKCNNQFIBCZGQM-CQSZACIVSA-N
MW245.37 g/mol
LogP3.14
Rot. Bonds5

About N-(1H-imidazol-2-ylmethyl)-N-methyl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanamine

N-(1H-imidazol-2-ylmethyl)-N-methyl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanamine (PubChem CID 50963651) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-N-methyl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanamine.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-N-methyl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanamine
PubChem CID50963651
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC NameN-(1H-imidazol-2-ylmethyl)-N-methyl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanamine
SMILESC=C(C)[C@@H]1CC=C(CN(C)Cc2ncc[nH]2)CC1
InChIInChI=1S/C15H23N3/c1-12(2)14-6-4-13(5-7-14)10-18(3)11-15-16-8-9-17-15/h4,8-9,14H,1,5-7,10-11H2,2-3H3,(H,16,17)/t14-/m1/s1
InChIKeyXKCNNQFIBCZGQM-CQSZACIVSA-N
XLogP3.14
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-N-methyl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanamine?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-N-methyl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanamine (CID 50963651) is N-(1H-imidazol-2-ylmethyl)-N-methyl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanamine.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-N-methyl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanamine?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-N-methyl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanamine is C=C(C)[C@@H]1CC=C(CN(C)Cc2ncc[nH]2)CC1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-N-methyl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanamine?
The InChIKey is XKCNNQFIBCZGQM-CQSZACIVSA-N. The full InChI is InChI=1S/C15H23N3/c1-12(2)14-6-4-13(5-7-14)10-18(3)11-15-16-8-9-17-15/h4,8-9,14H,1,5-7,10-11H2,2-3H3,(H,16,17)/t14-/m1/s1.
What are the key properties of N-(1H-imidazol-2-ylmethyl)-N-methyl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanamine?
N-(1H-imidazol-2-ylmethyl)-N-methyl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanamine has a molecular weight of 245.37 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-N-methyl-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanamine is sourced from PubChem (CID 50963651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).