N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dimethoxypropan-1-amine

C12H21NO2 — CID 90065158

IUPACN-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dimethoxypropan-1-amine
SMILESCOCC(CNCC1=CCCC=C1)OC
InChIInChI=1S/C12H21NO2/c1-14-10-12(15-2)9-13-8-11-6-4-3-5-7-11/h4,6-7,12-13H,3,5,8-10H2,1-2H3
InChIKeyAKQFKLQWIVQDNE-UHFFFAOYSA-N
MW211.31 g/mol
LogP1.51
Rot. Bonds7

About N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dimethoxypropan-1-amine

N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dimethoxypropan-1-amine (PubChem CID 90065158) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dimethoxypropan-1-amine.

Molecular Properties

Compound NameN-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dimethoxypropan-1-amine
PubChem CID90065158
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC NameN-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dimethoxypropan-1-amine
SMILESCOCC(CNCC1=CCCC=C1)OC
InChIInChI=1S/C12H21NO2/c1-14-10-12(15-2)9-13-8-11-6-4-3-5-7-11/h4,6-7,12-13H,3,5,8-10H2,1-2H3
InChIKeyAKQFKLQWIVQDNE-UHFFFAOYSA-N
XLogP1.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 155740318
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CID 166649144
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CID 166966629
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CID 167001368
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CID 167001539
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CID 173159314
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CID 12035380
CID 12035380
CID 115277786
CID 115277786
CID 115277788
CID 115277788

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dimethoxypropan-1-amine?
The IUPAC name of N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dimethoxypropan-1-amine (CID 90065158) is N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dimethoxypropan-1-amine.
What is the SMILES notation for N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dimethoxypropan-1-amine?
The canonical SMILES for N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dimethoxypropan-1-amine is COCC(CNCC1=CCCC=C1)OC.
What is the InChIKey of N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dimethoxypropan-1-amine?
The InChIKey is AKQFKLQWIVQDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-14-10-12(15-2)9-13-8-11-6-4-3-5-7-11/h4,6-7,12-13H,3,5,8-10H2,1-2H3.
What are the key properties of N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dimethoxypropan-1-amine?
N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dimethoxypropan-1-amine has a molecular weight of 211.31 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dimethoxypropan-1-amine is sourced from PubChem (CID 90065158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).