1-[(2S)-2-[(1R,3R)-3-methylcyclohexyl]butyl]aziridine

C13H25N — CID 125464542

IUPAC1-[(2S)-2-[(1R,3R)-3-methylcyclohexyl]butyl]aziridine
SMILESCC[C@H](CN1CC1)[C@@H]1CCC[C@@H](C)C1
InChIInChI=1S/C13H25N/c1-3-12(10-14-7-8-14)13-6-4-5-11(2)9-13/h11-13H,3-10H2,1-2H3/t11-,12-,13-/m1/s1
InChIKeyVNTVUPRCIQKOKB-JHJVBQTASA-N
MW195.35 g/mol
LogP3.15
Rot. Bonds4

About 1-[(2S)-2-[(1R,3R)-3-methylcyclohexyl]butyl]aziridine

1-[(2S)-2-[(1R,3R)-3-methylcyclohexyl]butyl]aziridine (PubChem CID 125464542) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is 1-[(2S)-2-[(1R,3R)-3-methylcyclohexyl]butyl]aziridine.

Molecular Properties

Compound Name1-[(2S)-2-[(1R,3R)-3-methylcyclohexyl]butyl]aziridine
PubChem CID125464542
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC Name1-[(2S)-2-[(1R,3R)-3-methylcyclohexyl]butyl]aziridine
SMILESCC[C@H](CN1CC1)[C@@H]1CCC[C@@H](C)C1
InChIInChI=1S/C13H25N/c1-3-12(10-14-7-8-14)13-6-4-5-11(2)9-13/h11-13H,3-10H2,1-2H3/t11-,12-,13-/m1/s1
InChIKeyVNTVUPRCIQKOKB-JHJVBQTASA-N
XLogP3.15
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-hexan-3-yl-3-methylcyclohexane
CID 143887329
1-(1-bromopropyl)-3-methylcyclohexane
CID 79308612
1-methyl-5-pentan-3-ylcyclooctane
CID 161233743
2-[(3R)-3-methylcyclohexyl]propane-1,3-diol;propane
CID 168973944
1-(3-methylcyclohexyl)butane-1,2-diol
CID 103454489
2-(3-methylcyclohexyl)pentan-3-ol
CID 79436238
(3R)-1-methyl-3-propan-2-ylcyclohexane
CID 154523132
(Z)-N-[1-(3-methylcyclohexyl)propyl]but-2-en-2-amine
CID 138528385
(2R)-1-(4-methylazepan-1-yl)butan-2-amine
CID 130522357
2-ethyl-1-(3-methylcyclohexyl)butane-1,2-diol
CID 103449271
1-methyl-3-(3-methylheptan-4-yl)cyclohexane
CID 147901007
2-methyl-1-(3-methylcyclohexyl)-2-piperidin-1-ylbutan-1-ol
CID 79064908

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(1R,3R)-3-methylcyclohexyl]butyl]aziridine?
The IUPAC name of 1-[(2S)-2-[(1R,3R)-3-methylcyclohexyl]butyl]aziridine (CID 125464542) is 1-[(2S)-2-[(1R,3R)-3-methylcyclohexyl]butyl]aziridine.
What is the SMILES notation for 1-[(2S)-2-[(1R,3R)-3-methylcyclohexyl]butyl]aziridine?
The canonical SMILES for 1-[(2S)-2-[(1R,3R)-3-methylcyclohexyl]butyl]aziridine is CC[C@H](CN1CC1)[C@@H]1CCC[C@@H](C)C1.
What is the InChIKey of 1-[(2S)-2-[(1R,3R)-3-methylcyclohexyl]butyl]aziridine?
The InChIKey is VNTVUPRCIQKOKB-JHJVBQTASA-N. The full InChI is InChI=1S/C13H25N/c1-3-12(10-14-7-8-14)13-6-4-5-11(2)9-13/h11-13H,3-10H2,1-2H3/t11-,12-,13-/m1/s1.
What are the key properties of 1-[(2S)-2-[(1R,3R)-3-methylcyclohexyl]butyl]aziridine?
1-[(2S)-2-[(1R,3R)-3-methylcyclohexyl]butyl]aziridine has a molecular weight of 195.35 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(1R,3R)-3-methylcyclohexyl]butyl]aziridine is sourced from PubChem (CID 125464542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).