1-(2-fluoro-1-methylcyclopropyl)-1-N,2-N-dimethyl-1-N-[1-[4-methyl-4-[(E)-5-methylhept-5-en-3-yn-2-yl]cyclohexa-1,5-dien-1-yl]ethenyl]prop-2-ene-1,2-diamine

C26H37FN2 — CID 130347738

IUPAC1-(2-fluoro-1-methylcyclopropyl)-1-N,2-N-dimethyl-1-N-[1-[4-methyl-4-[(E)-5-methylhept-5-en-3-yn-2-yl]cyclohexa-1,5-dien-1-yl]ethenyl]prop-2-ene-1,2-diamine
SMILESC=C(NC)C(N(C)C(=C)C1=CCC(C)(C(C)C#C/C(C)=C/C)C=C1)C1(C)CC1F
InChIInChI=1S/C26H37FN2/c1-10-18(2)11-12-19(3)25(6)15-13-22(14-16-25)21(5)29(9)24(20(4)28-8)26(7)17-23(26)27/h10,13-15,19,23-24,28H,4-5,16-17H2,1-3,6-9H3/b18-10+
InChIKeyOJRAZJJLTMDUKO-VCHYOVAHSA-N
MW396.59 g/mol
LogP5.78
Rot. Bonds7

About 1-(2-fluoro-1-methylcyclopropyl)-1-N,2-N-dimethyl-1-N-[1-[4-methyl-4-[(E)-5-methylhept-5-en-3-yn-2-yl]cyclohexa-1,5-dien-1-yl]ethenyl]prop-2-ene-1,2-diamine

1-(2-fluoro-1-methylcyclopropyl)-1-N,2-N-dimethyl-1-N-[1-[4-methyl-4-[(E)-5-methylhept-5-en-3-yn-2-yl]cyclohexa-1,5-dien-1-yl]ethenyl]prop-2-ene-1,2-diamine (PubChem CID 130347738) has the molecular formula C26H37FN2 and a molecular weight of 396.59 g/mol. Its IUPAC name is 1-(2-fluoro-1-methylcyclopropyl)-1-N,2-N-dimethyl-1-N-[1-[4-methyl-4-[(E)-5-methylhept-5-en-3-yn-2-yl]cyclohexa-1,5-dien-1-yl]ethenyl]prop-2-ene-1,2-diamine.

Molecular Properties

Compound Name1-(2-fluoro-1-methylcyclopropyl)-1-N,2-N-dimethyl-1-N-[1-[4-methyl-4-[(E)-5-methylhept-5-en-3-yn-2-yl]cyclohexa-1,5-dien-1-yl]ethenyl]prop-2-ene-1,2-diamine
PubChem CID130347738
Molecular FormulaC26H37FN2
Molecular Weight396.59 g/mol
Exact Mass396.29
IUPAC Name1-(2-fluoro-1-methylcyclopropyl)-1-N,2-N-dimethyl-1-N-[1-[4-methyl-4-[(E)-5-methylhept-5-en-3-yn-2-yl]cyclohexa-1,5-dien-1-yl]ethenyl]prop-2-ene-1,2-diamine
SMILESC=C(NC)C(N(C)C(=C)C1=CCC(C)(C(C)C#C/C(C)=C/C)C=C1)C1(C)CC1F
InChIInChI=1S/C26H37FN2/c1-10-18(2)11-12-19(3)25(6)15-13-22(14-16-25)21(5)29(9)24(20(4)28-8)26(7)17-23(26)27/h10,13-15,19,23-24,28H,4-5,16-17H2,1-3,6-9H3/b18-10+
InChIKeyOJRAZJJLTMDUKO-VCHYOVAHSA-N
XLogP5.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.59
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-1-methylcyclopropyl)-1-N,2-N-dimethyl-1-N-[1-[4-methyl-4-[(E)-5-methylhept-5-en-3-yn-2-yl]cyclohexa-1,5-dien-1-yl]ethenyl]prop-2-ene-1,2-diamine?
The IUPAC name of 1-(2-fluoro-1-methylcyclopropyl)-1-N,2-N-dimethyl-1-N-[1-[4-methyl-4-[(E)-5-methylhept-5-en-3-yn-2-yl]cyclohexa-1,5-dien-1-yl]ethenyl]prop-2-ene-1,2-diamine (CID 130347738) is 1-(2-fluoro-1-methylcyclopropyl)-1-N,2-N-dimethyl-1-N-[1-[4-methyl-4-[(E)-5-methylhept-5-en-3-yn-2-yl]cyclohexa-1,5-dien-1-yl]ethenyl]prop-2-ene-1,2-diamine.
What is the SMILES notation for 1-(2-fluoro-1-methylcyclopropyl)-1-N,2-N-dimethyl-1-N-[1-[4-methyl-4-[(E)-5-methylhept-5-en-3-yn-2-yl]cyclohexa-1,5-dien-1-yl]ethenyl]prop-2-ene-1,2-diamine?
The canonical SMILES for 1-(2-fluoro-1-methylcyclopropyl)-1-N,2-N-dimethyl-1-N-[1-[4-methyl-4-[(E)-5-methylhept-5-en-3-yn-2-yl]cyclohexa-1,5-dien-1-yl]ethenyl]prop-2-ene-1,2-diamine is C=C(NC)C(N(C)C(=C)C1=CCC(C)(C(C)C#C/C(C)=C/C)C=C1)C1(C)CC1F.
What is the InChIKey of 1-(2-fluoro-1-methylcyclopropyl)-1-N,2-N-dimethyl-1-N-[1-[4-methyl-4-[(E)-5-methylhept-5-en-3-yn-2-yl]cyclohexa-1,5-dien-1-yl]ethenyl]prop-2-ene-1,2-diamine?
The InChIKey is OJRAZJJLTMDUKO-VCHYOVAHSA-N. The full InChI is InChI=1S/C26H37FN2/c1-10-18(2)11-12-19(3)25(6)15-13-22(14-16-25)21(5)29(9)24(20(4)28-8)26(7)17-23(26)27/h10,13-15,19,23-24,28H,4-5,16-17H2,1-3,6-9H3/b18-10+.
What are the key properties of 1-(2-fluoro-1-methylcyclopropyl)-1-N,2-N-dimethyl-1-N-[1-[4-methyl-4-[(E)-5-methylhept-5-en-3-yn-2-yl]cyclohexa-1,5-dien-1-yl]ethenyl]prop-2-ene-1,2-diamine?
1-(2-fluoro-1-methylcyclopropyl)-1-N,2-N-dimethyl-1-N-[1-[4-methyl-4-[(E)-5-methylhept-5-en-3-yn-2-yl]cyclohexa-1,5-dien-1-yl]ethenyl]prop-2-ene-1,2-diamine has a molecular weight of 396.59 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-1-methylcyclopropyl)-1-N,2-N-dimethyl-1-N-[1-[4-methyl-4-[(E)-5-methylhept-5-en-3-yn-2-yl]cyclohexa-1,5-dien-1-yl]ethenyl]prop-2-ene-1,2-diamine is sourced from PubChem (CID 130347738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).