1-chloro-4-methylbenzene;4-methyl-N,N-dipropylaniline

C20H28ClN — CID 142864428

IUPAC1-chloro-4-methylbenzene;4-methyl-N,N-dipropylaniline
SMILESCCCN(CCC)c1ccc(C)cc1.Cc1ccc(Cl)cc1
InChIInChI=1S/C13H21N.C7H7Cl/c1-4-10-14(11-5-2)13-8-6-12(3)7-9-13;1-6-2-4-7(8)5-3-6/h6-9H,4-5,10-11H2,1-3H3;2-5H,1H3
InChIKeyOKHWVVCNMKHNBC-UHFFFAOYSA-N
MW317.90 g/mol
LogP6.27
Rot. Bonds5

About 1-chloro-4-methylbenzene;4-methyl-N,N-dipropylaniline

1-chloro-4-methylbenzene;4-methyl-N,N-dipropylaniline (PubChem CID 142864428) has the molecular formula C20H28ClN and a molecular weight of 317.90 g/mol. Its IUPAC name is 1-chloro-4-methylbenzene;4-methyl-N,N-dipropylaniline.

Molecular Properties

Compound Name1-chloro-4-methylbenzene;4-methyl-N,N-dipropylaniline
PubChem CID142864428
Molecular FormulaC20H28ClN
Molecular Weight317.90 g/mol
Exact Mass317.19
IUPAC Name1-chloro-4-methylbenzene;4-methyl-N,N-dipropylaniline
SMILESCCCN(CCC)c1ccc(C)cc1.Cc1ccc(Cl)cc1
InChIInChI=1S/C13H21N.C7H7Cl/c1-4-10-14(11-5-2)13-8-6-12(3)7-9-13;1-6-2-4-7(8)5-3-6/h6-9H,4-5,10-11H2,1-3H3;2-5H,1H3
InChIKeyOKHWVVCNMKHNBC-UHFFFAOYSA-N
XLogP6.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.90
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

ethane;4-methyl-N,N-dipropylaniline
CID 143993396
1-N,1-N,4-N,4-N-tetrapropylbenzene-1,4-diamine
CID 70004923
N,N-dimethyl-N'-(4-methylphenyl)-N'-propylethane-1,2-diamine
CID 58662077
N,N-diheptyl-4-methylaniline
CID 20558578
ethane;4-methyl-N,N-dipentylaniline
CID 144729542
1-chloro-4-methylbenzene;pentane
CID 142041532
N'-[(4-chlorophenyl)methyl]-N'-(4-methylphenyl)ethane-1,2-diamine
CID 28771400
2-(4-methyl-N-propylanilino)acetic acid
CID 19875097
1,2-bis(4-methylphenyl)-1,2-dipropylhydrazine
CID 135017114
2-chloro-4-methyl-N,N-dipropylaniline
CID 142078199
N,4-dimethyl-N-propylaniline
CID 14671247
4-N,4-N-dipropylbenzene-1,4-diamine
CID 10219779

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylbenzene;4-methyl-N,N-dipropylaniline?
The IUPAC name of 1-chloro-4-methylbenzene;4-methyl-N,N-dipropylaniline (CID 142864428) is 1-chloro-4-methylbenzene;4-methyl-N,N-dipropylaniline.
What is the SMILES notation for 1-chloro-4-methylbenzene;4-methyl-N,N-dipropylaniline?
The canonical SMILES for 1-chloro-4-methylbenzene;4-methyl-N,N-dipropylaniline is CCCN(CCC)c1ccc(C)cc1.Cc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-methylbenzene;4-methyl-N,N-dipropylaniline?
The InChIKey is OKHWVVCNMKHNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N.C7H7Cl/c1-4-10-14(11-5-2)13-8-6-12(3)7-9-13;1-6-2-4-7(8)5-3-6/h6-9H,4-5,10-11H2,1-3H3;2-5H,1H3.
What are the key properties of 1-chloro-4-methylbenzene;4-methyl-N,N-dipropylaniline?
1-chloro-4-methylbenzene;4-methyl-N,N-dipropylaniline has a molecular weight of 317.90 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylbenzene;4-methyl-N,N-dipropylaniline is sourced from PubChem (CID 142864428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).