1-(cyclohexa-1,5-dien-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-amine

C14H21N3 — CID 67988743

IUPAC1-(cyclohexa-1,5-dien-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-amine
SMILESNC1=NC2CCCCC2N1CC1=CCCC=C1
InChIInChI=1S/C14H21N3/c15-14-16-12-8-4-5-9-13(12)17(14)10-11-6-2-1-3-7-11/h2,6-7,12-13H,1,3-5,8-10H2,(H2,15,16)
InChIKeyYDOUCJUFHNCHSM-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.20
Rot. Bonds2

About 1-(cyclohexa-1,5-dien-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-amine

1-(cyclohexa-1,5-dien-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-amine (PubChem CID 67988743) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-(cyclohexa-1,5-dien-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-amine.

Molecular Properties

Compound Name1-(cyclohexa-1,5-dien-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-amine
PubChem CID67988743
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name1-(cyclohexa-1,5-dien-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-amine
SMILESNC1=NC2CCCCC2N1CC1=CCCC=C1
InChIInChI=1S/C14H21N3/c15-14-16-12-8-4-5-9-13(12)17(14)10-11-6-2-1-3-7-11/h2,6-7,12-13H,1,3-5,8-10H2,(H2,15,16)
InChIKeyYDOUCJUFHNCHSM-UHFFFAOYSA-N
XLogP2.20
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-amine?
The IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-amine (CID 67988743) is 1-(cyclohexa-1,5-dien-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-amine.
What is the SMILES notation for 1-(cyclohexa-1,5-dien-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-amine?
The canonical SMILES for 1-(cyclohexa-1,5-dien-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-amine is NC1=NC2CCCCC2N1CC1=CCCC=C1.
What is the InChIKey of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-amine?
The InChIKey is YDOUCJUFHNCHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c15-14-16-12-8-4-5-9-13(12)17(14)10-11-6-2-1-3-7-11/h2,6-7,12-13H,1,3-5,8-10H2,(H2,15,16).
What are the key properties of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-amine?
1-(cyclohexa-1,5-dien-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-amine has a molecular weight of 231.34 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,5-dien-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-amine is sourced from PubChem (CID 67988743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).