N-(3-chloropropyl)-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-imine

C17H18ClN — CID 70264914

IUPACN-(3-chloropropyl)-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-imine
SMILESClCCC/N=C1\C=CC=CC1C=Cc1ccccc1
InChIInChI=1S/C17H18ClN/c18-13-6-14-19-17-10-5-4-9-16(17)12-11-15-7-2-1-3-8-15/h1-5,7-12,16H,6,13-14H2/b12-11?,19-17+
InChIKeyUIHFVNJKYJIELA-BGZCKNQKSA-N
MW271.79 g/mol
LogP4.51
Rot. Bonds5

About N-(3-chloropropyl)-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-imine

N-(3-chloropropyl)-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-imine (PubChem CID 70264914) has the molecular formula C17H18ClN and a molecular weight of 271.79 g/mol. Its IUPAC name is N-(3-chloropropyl)-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound NameN-(3-chloropropyl)-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-imine
PubChem CID70264914
Molecular FormulaC17H18ClN
Molecular Weight271.79 g/mol
Exact Mass271.11
IUPAC NameN-(3-chloropropyl)-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-imine
SMILESClCCC/N=C1\C=CC=CC1C=Cc1ccccc1
InChIInChI=1S/C17H18ClN/c18-13-6-14-19-17-10-5-4-9-16(17)12-11-15-7-2-1-3-8-15/h1-5,7-12,16H,6,13-14H2/b12-11?,19-17+
InChIKeyUIHFVNJKYJIELA-BGZCKNQKSA-N
XLogP4.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromopropyl)-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-imine
CID 69399629
[6-(2-phenylethenyl)cyclohexa-2,4-dien-1-ylidene]urea
CID 69170417
N-cyclohexyl-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-imine
CID 140968860
(2R,4R)-4-(chloromethyl)-2-[(E)-2-phenylethenyl]-1,3-dioxolane
CID 92532420
(2S,4S)-4-(chloromethyl)-2-[(E)-2-phenylethenyl]-1,3-dioxolane
CID 93475636
1-(3-chloropropoxy)-4-[(E)-2-phenylethenyl]benzene
CID 23150283
1-(2-chloroethoxy)-2-[(E)-2-phenylethenyl]benzene
CID 22755686
2-[[[5-[(2-hydroxyphenyl)methylimino]-4-(2-phenylethenyl)cyclohex-2-en-1-ylidene]amino]methyl]phenol
CID 141339608
[(E)-8-chlorooct-1-en-4-ynyl]benzene
CID 14322104
buta-1,3-diene;6-chlorohex-1-enylbenzene
CID 173180701
2,3-diethyl-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-one
CID 174984741
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-imine?
The IUPAC name of N-(3-chloropropyl)-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-imine (CID 70264914) is N-(3-chloropropyl)-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-imine.
What is the SMILES notation for N-(3-chloropropyl)-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-imine?
The canonical SMILES for N-(3-chloropropyl)-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-imine is ClCCC/N=C1\C=CC=CC1C=Cc1ccccc1.
What is the InChIKey of N-(3-chloropropyl)-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-imine?
The InChIKey is UIHFVNJKYJIELA-BGZCKNQKSA-N. The full InChI is InChI=1S/C17H18ClN/c18-13-6-14-19-17-10-5-4-9-16(17)12-11-15-7-2-1-3-8-15/h1-5,7-12,16H,6,13-14H2/b12-11?,19-17+.
What are the key properties of N-(3-chloropropyl)-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-imine?
N-(3-chloropropyl)-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-imine has a molecular weight of 271.79 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 70264914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).