N-[(E)-but-2-enyl]-3-(chloromethyl)aniline

C11H14ClN — CID 107897692

IUPACN-[(E)-but-2-enyl]-3-(chloromethyl)aniline
SMILESC/C=C/CNc1cccc(CCl)c1
InChIInChI=1S/C11H14ClN/c1-2-3-7-13-11-6-4-5-10(8-11)9-12/h2-6,8,13H,7,9H2,1H3/b3-2+
InChIKeyMJQKNJSCHUXRRG-NSCUHMNNSA-N
MW195.69 g/mol
LogP3.41
Rot. Bonds4

About N-[(E)-but-2-enyl]-3-(chloromethyl)aniline

N-[(E)-but-2-enyl]-3-(chloromethyl)aniline (PubChem CID 107897692) has the molecular formula C11H14ClN and a molecular weight of 195.69 g/mol. Its IUPAC name is N-[(E)-but-2-enyl]-3-(chloromethyl)aniline.

Molecular Properties

Compound NameN-[(E)-but-2-enyl]-3-(chloromethyl)aniline
PubChem CID107897692
Molecular FormulaC11H14ClN
Molecular Weight195.69 g/mol
Exact Mass195.08
IUPAC NameN-[(E)-but-2-enyl]-3-(chloromethyl)aniline
SMILESC/C=C/CNc1cccc(CCl)c1
InChIInChI=1S/C11H14ClN/c1-2-3-7-13-11-6-4-5-10(8-11)9-12/h2-6,8,13H,7,9H2,1H3/b3-2+
InChIKeyMJQKNJSCHUXRRG-NSCUHMNNSA-N
XLogP3.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.69
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(E)-but-2-enyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 107899162
N-[3-(chloromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
CID 65023741
3-(chloromethyl)-N-(2,2-difluoroethyl)aniline
CID 65023628
N-[(E)-but-2-enyl]-4-chloroaniline
CID 10821279
1-[3-(chloromethyl)phenyl]-3-methylurea
CID 141126220
3-(chloromethyl)-N-[2-(2-methoxyethoxy)ethyl]aniline
CID 65023623
3-(chloromethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline
CID 65446140
N-[3-(chloromethyl)phenyl]hexanamide
CID 114293212
3-[[(E)-4-chlorobut-2-enyl]amino]benzonitrile
CID 81430821
(E)-N,N'-diphenylbut-2-ene-1,4-diamine
CID 101288969
[3-(3-methylbut-2-enylamino)phenyl]methanol
CID 131065051
4-[[(E)-but-2-enyl]amino]-2-chlorobenzonitrile
CID 107898756

Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-enyl]-3-(chloromethyl)aniline?
The IUPAC name of N-[(E)-but-2-enyl]-3-(chloromethyl)aniline (CID 107897692) is N-[(E)-but-2-enyl]-3-(chloromethyl)aniline.
What is the SMILES notation for N-[(E)-but-2-enyl]-3-(chloromethyl)aniline?
The canonical SMILES for N-[(E)-but-2-enyl]-3-(chloromethyl)aniline is C/C=C/CNc1cccc(CCl)c1.
What is the InChIKey of N-[(E)-but-2-enyl]-3-(chloromethyl)aniline?
The InChIKey is MJQKNJSCHUXRRG-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H14ClN/c1-2-3-7-13-11-6-4-5-10(8-11)9-12/h2-6,8,13H,7,9H2,1H3/b3-2+.
What are the key properties of N-[(E)-but-2-enyl]-3-(chloromethyl)aniline?
N-[(E)-but-2-enyl]-3-(chloromethyl)aniline has a molecular weight of 195.69 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-enyl]-3-(chloromethyl)aniline is sourced from PubChem (CID 107897692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).