N-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutane-1,4-diamine

C13H21ClN2O — CID 115202326

IUPACN-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutane-1,4-diamine
SMILESCOc1c(C)cc(Cl)cc1NCC(C)CCN
InChIInChI=1S/C13H21ClN2O/c1-9(4-5-15)8-16-12-7-11(14)6-10(2)13(12)17-3/h6-7,9,16H,4-5,8,15H2,1-3H3
InChIKeyVRTRMLKYCJJBBP-UHFFFAOYSA-N
MW256.78 g/mol
LogP3.05
Rot. Bonds6

About N-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutane-1,4-diamine

N-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutane-1,4-diamine (PubChem CID 115202326) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is N-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutane-1,4-diamine
PubChem CID115202326
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC NameN-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutane-1,4-diamine
SMILESCOc1c(C)cc(Cl)cc1NCC(C)CCN
InChIInChI=1S/C13H21ClN2O/c1-9(4-5-15)8-16-12-7-11(14)6-10(2)13(12)17-3/h6-7,9,16H,4-5,8,15H2,1-3H3
InChIKeyVRTRMLKYCJJBBP-UHFFFAOYSA-N
XLogP3.05
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(5-chloro-2-methoxy-3-methylphenyl)-2,2-dimethylpropane-1,3-diamine
CID 115199813
5-chloro-N-(chloromethyl)-2-methoxy-3-methylaniline
CID 115262707
2-methyl-N-(2,4,5-trimethylphenyl)butane-1,4-diamine
CID 115202328
N-[(1-aminocyclopropyl)methyl]-5-chloro-2-methoxy-3-methylaniline
CID 115256387
N-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115202794
N-[(4-methoxy-2,3,5-trimethylphenyl)methyl]-2-methylbutane-1,4-diamine
CID 115202568
N-(2,4-dimethoxyphenyl)-2-methylbutane-1,4-diamine
CID 114987377
2-ethyl-N'-(2-methoxy-3,5-dimethylphenyl)propane-1,3-diamine
CID 115251223
4-chloro-2-methyl-N-(2-methylbutyl)aniline
CID 43093539
4-chloro-N-(3-methoxy-2-methylpropyl)-2-methylaniline
CID 116500771
5-(5-chloro-2-methoxy-3-methylanilino)pentan-2-one
CID 115236229
2-methyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine
CID 115202335

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutane-1,4-diamine?
The IUPAC name of N-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutane-1,4-diamine (CID 115202326) is N-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutane-1,4-diamine.
What is the SMILES notation for N-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutane-1,4-diamine?
The canonical SMILES for N-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutane-1,4-diamine is COc1c(C)cc(Cl)cc1NCC(C)CCN.
What is the InChIKey of N-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutane-1,4-diamine?
The InChIKey is VRTRMLKYCJJBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-9(4-5-15)8-16-12-7-11(14)6-10(2)13(12)17-3/h6-7,9,16H,4-5,8,15H2,1-3H3.
What are the key properties of N-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutane-1,4-diamine?
N-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutane-1,4-diamine has a molecular weight of 256.78 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutane-1,4-diamine is sourced from PubChem (CID 115202326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).