(1S)-1-(6-methylcyclohexa-1,5-dien-1-yl)butan-1-amine

C11H19N — CID 155698066

IUPAC(1S)-1-(6-methylcyclohexa-1,5-dien-1-yl)butan-1-amine
SMILESCCC[C@H](N)C1=CCCC=C1C
InChIInChI=1S/C11H19N/c1-3-6-11(12)10-8-5-4-7-9(10)2/h7-8,11H,3-6,12H2,1-2H3/t11-/m0/s1
InChIKeyNIQLDRNJCZFRCX-NSHDSACASA-N
MW165.28 g/mol
LogP2.78
Rot. Bonds3

About (1S)-1-(6-methylcyclohexa-1,5-dien-1-yl)butan-1-amine

(1S)-1-(6-methylcyclohexa-1,5-dien-1-yl)butan-1-amine (PubChem CID 155698066) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is (1S)-1-(6-methylcyclohexa-1,5-dien-1-yl)butan-1-amine.

Molecular Properties

Compound Name(1S)-1-(6-methylcyclohexa-1,5-dien-1-yl)butan-1-amine
PubChem CID155698066
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name(1S)-1-(6-methylcyclohexa-1,5-dien-1-yl)butan-1-amine
SMILESCCC[C@H](N)C1=CCCC=C1C
InChIInChI=1S/C11H19N/c1-3-6-11(12)10-8-5-4-7-9(10)2/h7-8,11H,3-6,12H2,1-2H3/t11-/m0/s1
InChIKeyNIQLDRNJCZFRCX-NSHDSACASA-N
XLogP2.78
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(6-methylcyclohexa-1,5-dien-1-yl)butan-1-amine?
The IUPAC name of (1S)-1-(6-methylcyclohexa-1,5-dien-1-yl)butan-1-amine (CID 155698066) is (1S)-1-(6-methylcyclohexa-1,5-dien-1-yl)butan-1-amine.
What is the SMILES notation for (1S)-1-(6-methylcyclohexa-1,5-dien-1-yl)butan-1-amine?
The canonical SMILES for (1S)-1-(6-methylcyclohexa-1,5-dien-1-yl)butan-1-amine is CCC[C@H](N)C1=CCCC=C1C.
What is the InChIKey of (1S)-1-(6-methylcyclohexa-1,5-dien-1-yl)butan-1-amine?
The InChIKey is NIQLDRNJCZFRCX-NSHDSACASA-N. The full InChI is InChI=1S/C11H19N/c1-3-6-11(12)10-8-5-4-7-9(10)2/h7-8,11H,3-6,12H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-(6-methylcyclohexa-1,5-dien-1-yl)butan-1-amine?
(1S)-1-(6-methylcyclohexa-1,5-dien-1-yl)butan-1-amine has a molecular weight of 165.28 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(6-methylcyclohexa-1,5-dien-1-yl)butan-1-amine is sourced from PubChem (CID 155698066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).