3-chloro-5-[4-(methylamino)but-1-enyl]aniline

C11H15ClN2 — CID 170495443

IUPAC3-chloro-5-[4-(methylamino)but-1-enyl]aniline
SMILESCNCCC=Cc1cc(N)cc(Cl)c1
InChIInChI=1S/C11H15ClN2/c1-14-5-3-2-4-9-6-10(12)8-11(13)7-9/h2,4,6-8,14H,3,5,13H2,1H3
InChIKeyDUBCONXFHBXDRK-UHFFFAOYSA-N
MW210.71 g/mol
LogP2.54
Rot. Bonds4

About 3-chloro-5-[4-(methylamino)but-1-enyl]aniline

3-chloro-5-[4-(methylamino)but-1-enyl]aniline (PubChem CID 170495443) has the molecular formula C11H15ClN2 and a molecular weight of 210.71 g/mol. Its IUPAC name is 3-chloro-5-[4-(methylamino)but-1-enyl]aniline.

Molecular Properties

Compound Name3-chloro-5-[4-(methylamino)but-1-enyl]aniline
PubChem CID170495443
Molecular FormulaC11H15ClN2
Molecular Weight210.71 g/mol
Exact Mass210.09
IUPAC Name3-chloro-5-[4-(methylamino)but-1-enyl]aniline
SMILESCNCCC=Cc1cc(N)cc(Cl)c1
InChIInChI=1S/C11H15ClN2/c1-14-5-3-2-4-9-6-10(12)8-11(13)7-9/h2,4,6-8,14H,3,5,13H2,1H3
InChIKeyDUBCONXFHBXDRK-UHFFFAOYSA-N
XLogP2.54
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.71
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine
CID 170496242
4-(3,5-dichloro-4-fluorophenyl)-N-methylbut-3-en-1-amine
CID 170495569
4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine
CID 170495335
2-chloro-6-methyl-4-[4-(methylamino)but-1-enyl]phenol
CID 170495653
methyl 4-(3-amino-5-chlorophenyl)but-3-enoate
CID 170500565
4-chloro-2-[4-(methylamino)but-1-enyl]aniline
CID 170495448
benzyl N-[4-(3-amino-5-chlorophenyl)but-3-enyl]carbamate
CID 170493712
5-[4-(methylamino)but-1-enyl]pyrimidin-2-amine
CID 170495291
4-(3-fluoro-5-methylphenyl)-N-methylbut-3-en-1-amine
CID 79705493
4-(2-chloro-4-pyridinyl)-N-methylbut-3-en-1-amine
CID 170495263
6-[(E)-4-(methylamino)but-1-enyl]-1,3-benzodioxol-4-amine
CID 18388229
3-fluoro-5-[3-(methylamino)prop-1-enyl]aniline
CID 169473286

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(methylamino)but-1-enyl]aniline?
The IUPAC name of 3-chloro-5-[4-(methylamino)but-1-enyl]aniline (CID 170495443) is 3-chloro-5-[4-(methylamino)but-1-enyl]aniline.
What is the SMILES notation for 3-chloro-5-[4-(methylamino)but-1-enyl]aniline?
The canonical SMILES for 3-chloro-5-[4-(methylamino)but-1-enyl]aniline is CNCCC=Cc1cc(N)cc(Cl)c1.
What is the InChIKey of 3-chloro-5-[4-(methylamino)but-1-enyl]aniline?
The InChIKey is DUBCONXFHBXDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2/c1-14-5-3-2-4-9-6-10(12)8-11(13)7-9/h2,4,6-8,14H,3,5,13H2,1H3.
What are the key properties of 3-chloro-5-[4-(methylamino)but-1-enyl]aniline?
3-chloro-5-[4-(methylamino)but-1-enyl]aniline has a molecular weight of 210.71 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(methylamino)but-1-enyl]aniline is sourced from PubChem (CID 170495443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).