4-(5-chloro-2-methylphenyl)-N-methylbut-3-yn-1-amine

C12H14ClN — CID 170463823

IUPAC4-(5-chloro-2-methylphenyl)-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1cc(Cl)ccc1C
InChIInChI=1S/C12H14ClN/c1-10-6-7-12(13)9-11(10)5-3-4-8-14-2/h6-7,9,14H,4,8H2,1-2H3
InChIKeyYXCPGBMISCDZPQ-UHFFFAOYSA-N
MW207.70 g/mol
LogP2.61
Rot. Bonds2

About 4-(5-chloro-2-methylphenyl)-N-methylbut-3-yn-1-amine

4-(5-chloro-2-methylphenyl)-N-methylbut-3-yn-1-amine (PubChem CID 170463823) has the molecular formula C12H14ClN and a molecular weight of 207.70 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N-methylbut-3-yn-1-amine.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-N-methylbut-3-yn-1-amine
PubChem CID170463823
Molecular FormulaC12H14ClN
Molecular Weight207.70 g/mol
Exact Mass207.08
IUPAC Name4-(5-chloro-2-methylphenyl)-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1cc(Cl)ccc1C
InChIInChI=1S/C12H14ClN/c1-10-6-7-12(13)9-11(10)5-3-4-8-14-2/h6-7,9,14H,4,8H2,1-2H3
InChIKeyYXCPGBMISCDZPQ-UHFFFAOYSA-N
XLogP2.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(5-chloro-2-methylphenyl)pent-4-yn-1-ol
CID 22678106
4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbut-3-yn-1-amine
CID 170464129
4-(2-chloro-3-fluorophenyl)-N-methylbut-3-yn-1-amine
CID 170463861
3-chloro-2-methyl-4-[4-(methylamino)but-1-ynyl]aniline
CID 170464302
1-bromo-4-chloro-2-[2-(5-chloro-2-methylphenyl)ethynyl]benzene
CID 134273122
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870
6-chloro-4-[4-(methylamino)but-1-ynyl]pyridazin-3-amine
CID 170464082
2-[4-(methylamino)but-1-ynyl]phenol
CID 170463739
2-chloro-4-fluoro-6-[4-(methylamino)but-1-ynyl]phenol
CID 170464238
4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol
CID 170463882
4-(2-chloro-5-fluoro-3-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170464044
4-(3-bromo-5-chlorophenyl)-N-methylbut-3-yn-1-amine
CID 170465367

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-N-methylbut-3-yn-1-amine?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-N-methylbut-3-yn-1-amine (CID 170463823) is 4-(5-chloro-2-methylphenyl)-N-methylbut-3-yn-1-amine.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-N-methylbut-3-yn-1-amine?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N-methylbut-3-yn-1-amine is CNCCC#Cc1cc(Cl)ccc1C.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-N-methylbut-3-yn-1-amine?
The InChIKey is YXCPGBMISCDZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN/c1-10-6-7-12(13)9-11(10)5-3-4-8-14-2/h6-7,9,14H,4,8H2,1-2H3.
What are the key properties of 4-(5-chloro-2-methylphenyl)-N-methylbut-3-yn-1-amine?
4-(5-chloro-2-methylphenyl)-N-methylbut-3-yn-1-amine has a molecular weight of 207.70 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)-N-methylbut-3-yn-1-amine is sourced from PubChem (CID 170463823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).