N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine

C36H57FN2 — CID 144923978

IUPACN-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine
SMILESCCC/C=C(/c1ccc(/N=C(\CCC)C(C)CC)c(C)c1)c1ccc(F)cc1C.CCCCCN(C)CCC
InChIInChI=1S/C27H36FN.C9H21N/c1-7-10-12-25(24-15-14-23(28)18-20(24)5)22-13-16-27(21(6)17-22)29-26(11-8-2)19(4)9-3;1-4-6-7-9-10(3)8-5-2/h12-19H,7-11H2,1-6H3;4-9H2,1-3H3/b25-12-,29-26+;
InChIKeyXIZNCAIJNGXJTJ-XSXFKWRGSA-N
MW536.86 g/mol
LogP11.11
Rot. Bonds15

About N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine

N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine (PubChem CID 144923978) has the molecular formula C36H57FN2 and a molecular weight of 536.86 g/mol. Its IUPAC name is N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine.

Molecular Properties

Compound NameN-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine
PubChem CID144923978
Molecular FormulaC36H57FN2
Molecular Weight536.86 g/mol
Exact Mass536.45
IUPAC NameN-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine
SMILESCCC/C=C(/c1ccc(/N=C(\CCC)C(C)CC)c(C)c1)c1ccc(F)cc1C.CCCCCN(C)CCC
InChIInChI=1S/C27H36FN.C9H21N/c1-7-10-12-25(24-15-14-23(28)18-20(24)5)22-13-16-27(21(6)17-22)29-26(11-8-2)19(4)9-3;1-4-6-7-9-10(3)8-5-2/h12-19H,7-11H2,1-6H3;4-9H2,1-3H3/b25-12-,29-26+;
InChIKeyXIZNCAIJNGXJTJ-XSXFKWRGSA-N
XLogP11.11
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.86
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylpyridine
CID 144902233
[6-[1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methyl-3,4-dihydroquinolin-7-yl]methanol
CID 123525898
1-[5-[(E)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-pyridinyl]-3-methylurea
CID 144902147
1-(4-fluoro-2-methylphenyl)hexan-1-one
CID 71197787
6-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-1-piperidin-4-ylindazole
CID 144923957
N-(4-fluoro-2-methylphenyl)propanimidoyl bromide
CID 154643488
1-fluoro-4-methylbenzene;N-methyl-N-propylpropan-1-amine
CID 143556008
N-(3-fluorophenyl)-N'-methyl-N'-pentylethane-1,2-diamine
CID 62561317
4-fluoro-2-methyl-1-pentylbenzene
CID 57094925
4-fluoro-N,2-dimethyl-N-(3-methylbutyl)benzamide
CID 112702416
4-[(4-fluoro-2-methylphenyl)methyl-methylamino]butanoic acid
CID 65067973
2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-pentylaniline
CID 63368290

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine?
The IUPAC name of N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine (CID 144923978) is N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine.
What is the SMILES notation for N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine?
The canonical SMILES for N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine is CCC/C=C(/c1ccc(/N=C(\CCC)C(C)CC)c(C)c1)c1ccc(F)cc1C.CCCCCN(C)CCC.
What is the InChIKey of N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine?
The InChIKey is XIZNCAIJNGXJTJ-XSXFKWRGSA-N. The full InChI is InChI=1S/C27H36FN.C9H21N/c1-7-10-12-25(24-15-14-23(28)18-20(24)5)22-13-16-27(21(6)17-22)29-26(11-8-2)19(4)9-3;1-4-6-7-9-10(3)8-5-2/h12-19H,7-11H2,1-6H3;4-9H2,1-3H3/b25-12-,29-26+;.
What are the key properties of N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine?
N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine has a molecular weight of 536.86 g/mol, XLogP of 11.11, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine is sourced from PubChem (CID 144923978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).