N-(cyclohexa-2,4-dien-1-ylmethyl)-3-methoxypropan-1-amine

C11H19NO — CID 174895363

IUPACN-(cyclohexa-2,4-dien-1-ylmethyl)-3-methoxypropan-1-amine
SMILESCOCCCNCC1C=CC=CC1
InChIInChI=1S/C11H19NO/c1-13-9-5-8-12-10-11-6-3-2-4-7-11/h2-4,6,11-12H,5,7-10H2,1H3
InChIKeyBJUQKGICAWPFSA-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.74
Rot. Bonds6

About N-(cyclohexa-2,4-dien-1-ylmethyl)-3-methoxypropan-1-amine

N-(cyclohexa-2,4-dien-1-ylmethyl)-3-methoxypropan-1-amine (PubChem CID 174895363) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is N-(cyclohexa-2,4-dien-1-ylmethyl)-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-(cyclohexa-2,4-dien-1-ylmethyl)-3-methoxypropan-1-amine
PubChem CID174895363
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC NameN-(cyclohexa-2,4-dien-1-ylmethyl)-3-methoxypropan-1-amine
SMILESCOCCCNCC1C=CC=CC1
InChIInChI=1S/C11H19NO/c1-13-9-5-8-12-10-11-6-3-2-4-7-11/h2-4,6,11-12H,5,7-10H2,1H3
InChIKeyBJUQKGICAWPFSA-UHFFFAOYSA-N
XLogP1.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-2-methoxyethanamine
CID 91580407
N-(methoxymethyl)-2-methylocta-4,6-dien-1-amine
CID 123544664
2-[(6-Methylcyclohexa-2,4-dien-1-yl)methylamino]ethanol
CID 129037184
(5Z)-8-methoxy-4-methyl-1,2,3,4,7,8-hexahydroazocine
CID 130249101
(Z)-N-(3-methoxypropyl)-2-methylidenehex-3-en-1-amine
CID 132175166
N-[(6-methoxycyclohexa-2,4-dien-1-yl)methyl]propan-2-amine
CID 134219453
(Z)-N-[(2-ethoxycyclohexa-2,4-dien-1-yl)methyl]but-2-en-1-amine
CID 134268221
N-[[1-(propoxymethyl)cyclopenta-2,4-dien-1-yl]methyl]butan-1-amine
CID 140101472
N-[[1-(ethoxymethyl)cyclopenta-2,4-dien-1-yl]methyl]-2-methylpropan-1-amine
CID 140101485
N-[[1-(methoxymethyl)cyclopenta-2,4-dien-1-yl]methyl]butan-1-amine
CID 140101490
2-methyl-N-[[1-(propoxymethyl)cyclopenta-2,4-dien-1-yl]methyl]propan-1-amine
CID 140101505
N-[[1-(ethoxymethyl)cyclopenta-2,4-dien-1-yl]methyl]butan-1-amine
CID 140101513

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexa-2,4-dien-1-ylmethyl)-3-methoxypropan-1-amine?
The IUPAC name of N-(cyclohexa-2,4-dien-1-ylmethyl)-3-methoxypropan-1-amine (CID 174895363) is N-(cyclohexa-2,4-dien-1-ylmethyl)-3-methoxypropan-1-amine.
What is the SMILES notation for N-(cyclohexa-2,4-dien-1-ylmethyl)-3-methoxypropan-1-amine?
The canonical SMILES for N-(cyclohexa-2,4-dien-1-ylmethyl)-3-methoxypropan-1-amine is COCCCNCC1C=CC=CC1.
What is the InChIKey of N-(cyclohexa-2,4-dien-1-ylmethyl)-3-methoxypropan-1-amine?
The InChIKey is BJUQKGICAWPFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-13-9-5-8-12-10-11-6-3-2-4-7-11/h2-4,6,11-12H,5,7-10H2,1H3.
What are the key properties of N-(cyclohexa-2,4-dien-1-ylmethyl)-3-methoxypropan-1-amine?
N-(cyclohexa-2,4-dien-1-ylmethyl)-3-methoxypropan-1-amine has a molecular weight of 181.28 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexa-2,4-dien-1-ylmethyl)-3-methoxypropan-1-amine is sourced from PubChem (CID 174895363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).