(3S)-3-(4-methoxycyclohexa-1,3-dien-1-yl)butan-2-amine

C11H19NO — CID 142052797

IUPAC(3S)-3-(4-methoxycyclohexa-1,3-dien-1-yl)butan-2-amine
SMILESCOC1=CC=C([C@H](C)C(C)N)CC1
InChIInChI=1S/C11H19NO/c1-8(9(2)12)10-4-6-11(13-3)7-5-10/h4,6,8-9H,5,7,12H2,1-3H3/t8-,9?/m1/s1
InChIKeyXYWMRPFWINHTKC-VEDVMXKPSA-N
MW181.28 g/mol
LogP2.22
Rot. Bonds3

About (3S)-3-(4-methoxycyclohexa-1,3-dien-1-yl)butan-2-amine

(3S)-3-(4-methoxycyclohexa-1,3-dien-1-yl)butan-2-amine (PubChem CID 142052797) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (3S)-3-(4-methoxycyclohexa-1,3-dien-1-yl)butan-2-amine.

Molecular Properties

Compound Name(3S)-3-(4-methoxycyclohexa-1,3-dien-1-yl)butan-2-amine
PubChem CID142052797
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(3S)-3-(4-methoxycyclohexa-1,3-dien-1-yl)butan-2-amine
SMILESCOC1=CC=C([C@H](C)C(C)N)CC1
InChIInChI=1S/C11H19NO/c1-8(9(2)12)10-4-6-11(13-3)7-5-10/h4,6,8-9H,5,7,12H2,1-3H3/t8-,9?/m1/s1
InChIKeyXYWMRPFWINHTKC-VEDVMXKPSA-N
XLogP2.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-3-(4-methoxycyclohexa-1,3-dien-1-yl)butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(Difluoromethoxy)cyclohexa-1,3-dien-1-yl]cyclopropan-1-amine
CID 162602443
2-(7-Methoxy-8,8a-dihydronaphthalen-1-yl)ethanamine
CID 89509531
2-Methoxy-3-methyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-amine
CID 91088098
2-(7-Methoxy-3,4,8,8a-tetrahydronaphthalen-1-yl)ethanamine
CID 123461500
2-(4-Methoxycyclohexa-1,3-dien-1-yl)cyclopropan-1-amine
CID 123901361
3-[(1S)-5-(2-propylpentoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine
CID 130373101
3-[5-(2-Ethylbutoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine
CID 130373189
3-[5-(2-Propylpentoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine
CID 130373211
(2R)-3-[5-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]-2-methylpropan-1-amine
CID 130373329
8-Methoxy-1,2,3,8a-tetrahydronaphthalen-1-amine
CID 141613276
4-(4-Methoxycyclohexa-1,3-dien-1-yl)butan-1-amine
CID 142229938
(3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine;molecular hydrogen
CID 143300286

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methoxycyclohexa-1,3-dien-1-yl)butan-2-amine?
The IUPAC name of (3S)-3-(4-methoxycyclohexa-1,3-dien-1-yl)butan-2-amine (CID 142052797) is (3S)-3-(4-methoxycyclohexa-1,3-dien-1-yl)butan-2-amine.
What is the SMILES notation for (3S)-3-(4-methoxycyclohexa-1,3-dien-1-yl)butan-2-amine?
The canonical SMILES for (3S)-3-(4-methoxycyclohexa-1,3-dien-1-yl)butan-2-amine is COC1=CC=C([C@H](C)C(C)N)CC1.
What is the InChIKey of (3S)-3-(4-methoxycyclohexa-1,3-dien-1-yl)butan-2-amine?
The InChIKey is XYWMRPFWINHTKC-VEDVMXKPSA-N. The full InChI is InChI=1S/C11H19NO/c1-8(9(2)12)10-4-6-11(13-3)7-5-10/h4,6,8-9H,5,7,12H2,1-3H3/t8-,9?/m1/s1.
What are the key properties of (3S)-3-(4-methoxycyclohexa-1,3-dien-1-yl)butan-2-amine?
(3S)-3-(4-methoxycyclohexa-1,3-dien-1-yl)butan-2-amine has a molecular weight of 181.28 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methoxycyclohexa-1,3-dien-1-yl)butan-2-amine is sourced from PubChem (CID 142052797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).