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

C10H17NO — CID 10964900

IUPAC3-(2-methoxycyclohexa-1,4-dien-1-yl)propan-1-amine
SMILESCOC1=C(CCCN)CC=CC1
InChIInChI=1S/C10H17NO/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-3H,4-8,11H2,1H3
InChIKeyOGWDWBWAIRRKEI-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.98
Rot. Bonds4

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

3-(2-methoxycyclohexa-1,4-dien-1-yl)propan-1-amine (PubChem CID 10964900) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3-(2-methoxycyclohexa-1,4-dien-1-yl)propan-1-amine.

Molecular Properties

Compound Name3-(2-methoxycyclohexa-1,4-dien-1-yl)propan-1-amine
PubChem CID10964900
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3-(2-methoxycyclohexa-1,4-dien-1-yl)propan-1-amine
SMILESCOC1=C(CCCN)CC=CC1
InChIInChI=1S/C10H17NO/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-3H,4-8,11H2,1H3
InChIKeyOGWDWBWAIRRKEI-UHFFFAOYSA-N
XLogP1.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
3-(4-methoxyphenyl)propan-1-amine;hydrochloride
CID 3029814
3-[10-(3-aminopropyl)-2,3,6,7-tetramethoxyanthracen-9-yl]propan-1-amine;dihydrochloride
CID 10390646
3-[2-(2-methoxypropyl)phenyl]propan-1-amine
CID 115113273
5-(3-aminopropyl)-2-methoxyphenol
CID 55265877
3-(4-chloro-2,3-dimethoxy-6-methylphenyl)propan-1-amine
CID 117361457
2-(3-aminopropyl)-3-bromo-4,5-dimethoxyphenol
CID 117468532
3-(3,6-difluoro-2-methoxyphenyl)propan-1-amine
CID 117290010
3-(1-cyclopropyl-5-methoxypyrazol-4-yl)propan-1-amine
CID 115068977
3-(3-chloro-4,5-dimethoxyphenyl)propan-1-amine
CID 82161696
3-(3-chloro-4-methoxy-5-methylphenyl)propan-1-amine
CID 84783186
3-(2-chloro-4,6-dimethoxyphenyl)propan-1-amine
CID 117331589

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxycyclohexa-1,4-dien-1-yl)propan-1-amine?
The IUPAC name of 3-(2-methoxycyclohexa-1,4-dien-1-yl)propan-1-amine (CID 10964900) is 3-(2-methoxycyclohexa-1,4-dien-1-yl)propan-1-amine.
What is the SMILES notation for 3-(2-methoxycyclohexa-1,4-dien-1-yl)propan-1-amine?
The canonical SMILES for 3-(2-methoxycyclohexa-1,4-dien-1-yl)propan-1-amine is COC1=C(CCCN)CC=CC1.
What is the InChIKey of 3-(2-methoxycyclohexa-1,4-dien-1-yl)propan-1-amine?
The InChIKey is OGWDWBWAIRRKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-3H,4-8,11H2,1H3.
What are the key properties of 3-(2-methoxycyclohexa-1,4-dien-1-yl)propan-1-amine?
3-(2-methoxycyclohexa-1,4-dien-1-yl)propan-1-amine has a molecular weight of 167.25 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxycyclohexa-1,4-dien-1-yl)propan-1-amine is sourced from PubChem (CID 10964900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).