2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine

C12H19ClN2 — CID 43294737

IUPAC2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine
SMILESCCCCCN(C)c1ccc(N)cc1Cl
InChIInChI=1S/C12H19ClN2/c1-3-4-5-8-15(2)12-7-6-10(14)9-11(12)13/h6-7,9H,3-5,8,14H2,1-2H3
InChIKeyIQHHZMHQBNWIKR-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.55
Rot. Bonds5

About 2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine

2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine (PubChem CID 43294737) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine
PubChem CID43294737
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine
SMILESCCCCCN(C)c1ccc(N)cc1Cl
InChIInChI=1S/C12H19ClN2/c1-3-4-5-8-15(2)12-7-6-10(14)9-11(12)13/h6-7,9H,3-5,8,14H2,1-2H3
InChIKeyIQHHZMHQBNWIKR-UHFFFAOYSA-N
XLogP3.55
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-(2-aminoethyl)-2-chloro-1-N-methylbenzene-1,4-diamine
CID 82506047
2-chloro-1-N-[2-(diethylamino)ethyl]-1-N-methylbenzene-1,4-diamine
CID 59691638
5-amino-2-[methyl(tetradecyl)amino]benzoic acid
CID 21388724
4-[(1R)-1-aminoethyl]-N-butyl-2-chloro-N-methylaniline
CID 63368308
4-N-methyl-4-N-pentylbenzene-1,4-diamine
CID 28894857
2-(4-amino-2-chloro-N-methylanilino)ethanol;2-chloro-1-N-methyl-1-N-(2-methylpropyl)benzene-1,4-diamine
CID 70132443
4-iodo-1-N-methyl-1-N-pentylbenzene-1,2-diamine
CID 66065676
N-butyl-2-chloro-4-(ethylaminomethyl)-N-methylaniline
CID 81149132
2-chloro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-1,4-diamine
CID 63981395
5-chloro-2-[methyl(pentyl)amino]benzaldehyde
CID 114843937
N-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline
CID 81149131
4-N-methyl-4-N-pentylbenzene-1,2,4-triamine
CID 106750383

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine (CID 43294737) is 2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine is CCCCCN(C)c1ccc(N)cc1Cl.
What is the InChIKey of 2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine?
The InChIKey is IQHHZMHQBNWIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-3-4-5-8-15(2)12-7-6-10(14)9-11(12)13/h6-7,9H,3-5,8,14H2,1-2H3.
What are the key properties of 2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine?
2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine has a molecular weight of 226.75 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine is sourced from PubChem (CID 43294737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).