N-propan-2-yl-5-[(E)-prop-1-enyl]cyclohexa-1,5-dien-1-amine

C12H19N — CID 134966651

IUPACN-propan-2-yl-5-[(E)-prop-1-enyl]cyclohexa-1,5-dien-1-amine
SMILESC/C=C/C1=CC(NC(C)C)=CCC1
InChIInChI=1S/C12H19N/c1-4-6-11-7-5-8-12(9-11)13-10(2)3/h4,6,8-10,13H,5,7H2,1-3H3/b6-4+
InChIKeySFTQRGCWSITWRI-GQCTYLIASA-N
MW177.29 g/mol
LogP3.16
Rot. Bonds3

About N-propan-2-yl-5-[(E)-prop-1-enyl]cyclohexa-1,5-dien-1-amine

N-propan-2-yl-5-[(E)-prop-1-enyl]cyclohexa-1,5-dien-1-amine (PubChem CID 134966651) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is N-propan-2-yl-5-[(E)-prop-1-enyl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-propan-2-yl-5-[(E)-prop-1-enyl]cyclohexa-1,5-dien-1-amine
PubChem CID134966651
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC NameN-propan-2-yl-5-[(E)-prop-1-enyl]cyclohexa-1,5-dien-1-amine
SMILESC/C=C/C1=CC(NC(C)C)=CCC1
InChIInChI=1S/C12H19N/c1-4-6-11-7-5-8-12(9-11)13-10(2)3/h4,6,8-10,13H,5,7H2,1-3H3/b6-4+
InChIKeySFTQRGCWSITWRI-GQCTYLIASA-N
XLogP3.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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N-ethyl-4-fluorocyclohexa-1,5-dien-1-amine
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3,5-difluoro-N-[(2E,4E,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-amine
CID 134406911
(Z)-3-(2-fluoro-6-methyl-1,2-dihydropyridin-5-yl)pent-3-en-1-amine
CID 134604072
N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]buta-1,3-dien-2-amine
CID 139575722
(3E)-3-fluoro-5-methyl-N-(3-methylbut-2-enyl)hexa-1,3,5-trien-2-amine
CID 142089087
(1E,3E,7E,8E)-7-ethylidene-1-N-methyl-2-propyl-9-N-(2,2,2-trifluoroethyl)deca-1,3,8-triene-1,6,9-triamine
CID 146292251
2,6-Dimethyl-4-(trifluoromethyl)-1,2-dihydropyridine;ethane
CID 153569853
(3E,5Z,7E)-6-fluoro-3-methyl-2-N-propan-2-yldeca-1,3,5,7-tetraene-2,5-diamine
CID 153577901
(4Z)-N-(2-fluoropropyl)-6,7-dimethyl-3-methylideneocta-1,4,6-trien-2-amine
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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-5-[(E)-prop-1-enyl]cyclohexa-1,5-dien-1-amine?
The IUPAC name of N-propan-2-yl-5-[(E)-prop-1-enyl]cyclohexa-1,5-dien-1-amine (CID 134966651) is N-propan-2-yl-5-[(E)-prop-1-enyl]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-propan-2-yl-5-[(E)-prop-1-enyl]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-propan-2-yl-5-[(E)-prop-1-enyl]cyclohexa-1,5-dien-1-amine is C/C=C/C1=CC(NC(C)C)=CCC1.
What is the InChIKey of N-propan-2-yl-5-[(E)-prop-1-enyl]cyclohexa-1,5-dien-1-amine?
The InChIKey is SFTQRGCWSITWRI-GQCTYLIASA-N. The full InChI is InChI=1S/C12H19N/c1-4-6-11-7-5-8-12(9-11)13-10(2)3/h4,6,8-10,13H,5,7H2,1-3H3/b6-4+.
What are the key properties of N-propan-2-yl-5-[(E)-prop-1-enyl]cyclohexa-1,5-dien-1-amine?
N-propan-2-yl-5-[(E)-prop-1-enyl]cyclohexa-1,5-dien-1-amine has a molecular weight of 177.29 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-5-[(E)-prop-1-enyl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 134966651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).