N-[(2-chlorophenyl)methyl]-N-methylbuta-2,3-dien-1-amine

C12H14ClN — CID 28007

IUPACN-[(2-chlorophenyl)methyl]-N-methylbuta-2,3-dien-1-amine
SMILESC=C=CCN(C)Cc1ccccc1Cl
InChIInChI=1S/C12H14ClN/c1-3-4-9-14(2)10-11-7-5-6-8-12(11)13/h4-8H,1,9-10H2,2H3
InChIKeyXTVKUSJISVYVFR-UHFFFAOYSA-N
MW207.70 g/mol
LogP3.11
Rot. Bonds4

About N-[(2-chlorophenyl)methyl]-N-methylbuta-2,3-dien-1-amine

N-[(2-chlorophenyl)methyl]-N-methylbuta-2,3-dien-1-amine (PubChem CID 28007) has the molecular formula C12H14ClN and a molecular weight of 207.70 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-methylbuta-2,3-dien-1-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-methylbuta-2,3-dien-1-amine
PubChem CID28007
Molecular FormulaC12H14ClN
Molecular Weight207.70 g/mol
Exact Mass207.08
IUPAC NameN-[(2-chlorophenyl)methyl]-N-methylbuta-2,3-dien-1-amine
SMILESC=C=CCN(C)Cc1ccccc1Cl
InChIInChI=1S/C12H14ClN/c1-3-4-9-14(2)10-11-7-5-6-8-12(11)13/h4-8H,1,9-10H2,2H3
InChIKeyXTVKUSJISVYVFR-UHFFFAOYSA-N
XLogP3.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chlorophenyl)-N-[(2-chlorophenyl)methyl]-N-methylmethanamine
CID 71304139
N-[(2-bromophenyl)methyl]-1-(2-chlorophenyl)-N-methylmethanamine
CID 60646435
N-[(2-chlorophenyl)methyl]-N-methylpent-4-yn-1-amine
CID 115872604
N-[(2-chlorophenyl)methyl]-N-methylformamide
CID 64992323
2-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]phenyl]acetic acid
CID 115462653
N'-[(2-chlorophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 61417092
N'-[(2-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 43374414
5-[(2-chlorophenyl)methyl-methylamino]pentanenitrile
CID 60692186
5-chloro-N-[(2-chlorophenyl)methyl]-N-methylpentan-1-amine
CID 61416820
methyl 4-[(2-chlorophenyl)methyl-methylamino]-2-ethylbut-2-enoate
CID 77101420
N-methyl-N-[(1-methylindol-2-yl)methyl]buta-2,3-dien-1-amine
CID 14196964
N'-[(2-chlorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928722

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-methylbuta-2,3-dien-1-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-methylbuta-2,3-dien-1-amine (CID 28007) is N-[(2-chlorophenyl)methyl]-N-methylbuta-2,3-dien-1-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-methylbuta-2,3-dien-1-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-methylbuta-2,3-dien-1-amine is C=C=CCN(C)Cc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-methylbuta-2,3-dien-1-amine?
The InChIKey is XTVKUSJISVYVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN/c1-3-4-9-14(2)10-11-7-5-6-8-12(11)13/h4-8H,1,9-10H2,2H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-N-methylbuta-2,3-dien-1-amine?
N-[(2-chlorophenyl)methyl]-N-methylbuta-2,3-dien-1-amine has a molecular weight of 207.70 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-methylbuta-2,3-dien-1-amine is sourced from PubChem (CID 28007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).