4-chloro-2,2-dimethyl-N-(pyrimidin-2-ylmethyl)butan-1-amine

C11H18ClN3 — CID 106140431

IUPAC4-chloro-2,2-dimethyl-N-(pyrimidin-2-ylmethyl)butan-1-amine
SMILESCC(C)(CCCl)CNCc1ncccn1
InChIInChI=1S/C11H18ClN3/c1-11(2,4-5-12)9-13-8-10-14-6-3-7-15-10/h3,6-7,13H,4-5,8-9H2,1-2H3
InChIKeyZWOCXIBQDALWHI-UHFFFAOYSA-N
MW227.74 g/mol
LogP2.22
Rot. Bonds6

About 4-chloro-2,2-dimethyl-N-(pyrimidin-2-ylmethyl)butan-1-amine

4-chloro-2,2-dimethyl-N-(pyrimidin-2-ylmethyl)butan-1-amine (PubChem CID 106140431) has the molecular formula C11H18ClN3 and a molecular weight of 227.74 g/mol. Its IUPAC name is 4-chloro-2,2-dimethyl-N-(pyrimidin-2-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name4-chloro-2,2-dimethyl-N-(pyrimidin-2-ylmethyl)butan-1-amine
PubChem CID106140431
Molecular FormulaC11H18ClN3
Molecular Weight227.74 g/mol
Exact Mass227.12
IUPAC Name4-chloro-2,2-dimethyl-N-(pyrimidin-2-ylmethyl)butan-1-amine
SMILESCC(C)(CCCl)CNCc1ncccn1
InChIInChI=1S/C11H18ClN3/c1-11(2,4-5-12)9-13-8-10-14-6-3-7-15-10/h3,6-7,13H,4-5,8-9H2,1-2H3
InChIKeyZWOCXIBQDALWHI-UHFFFAOYSA-N
XLogP2.22
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-1-(pyrimidin-2-yl)propan-1-amine
CID 62395545
1-(Pyrimidin-2-yl)methanamine hydrochloride (1:1)
CID 17848325
Pyrimidin-2-ylmethanamine dihydrochloride
CID 71756671
Methyl((pyrimidin-2-yl)methyl)amine dihydrochloride
CID 118798870
2-(Pyrimidin-2-yl)butan-2-amine
CID 63321189
N-methyl-1-(pyrimidin-2-yl)cyclopropan-1-amine dihydrochloride
CID 177800546
2-(2-Chloroethyl)pyrimidine
CID 20567500
N-Methyl-2-pyrimidinemethanamine
CID 20607228
Methylaminovinylpyrimidine
CID 129790018
2-[4-(3-Chloropropyl)-4-methylpiperidin-1-yl]pyrimidine
CID 164673530
N-(4-chloro-2,2-dimethylbutyl)-5-fluoropyrimidin-2-amine
CID 106141498
N-[2-(chloromethyl)-2-ethylbutyl]-5-fluoropyrimidin-2-amine
CID 106252794

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,2-dimethyl-N-(pyrimidin-2-ylmethyl)butan-1-amine?
The IUPAC name of 4-chloro-2,2-dimethyl-N-(pyrimidin-2-ylmethyl)butan-1-amine (CID 106140431) is 4-chloro-2,2-dimethyl-N-(pyrimidin-2-ylmethyl)butan-1-amine.
What is the SMILES notation for 4-chloro-2,2-dimethyl-N-(pyrimidin-2-ylmethyl)butan-1-amine?
The canonical SMILES for 4-chloro-2,2-dimethyl-N-(pyrimidin-2-ylmethyl)butan-1-amine is CC(C)(CCCl)CNCc1ncccn1.
What is the InChIKey of 4-chloro-2,2-dimethyl-N-(pyrimidin-2-ylmethyl)butan-1-amine?
The InChIKey is ZWOCXIBQDALWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3/c1-11(2,4-5-12)9-13-8-10-14-6-3-7-15-10/h3,6-7,13H,4-5,8-9H2,1-2H3.
What are the key properties of 4-chloro-2,2-dimethyl-N-(pyrimidin-2-ylmethyl)butan-1-amine?
4-chloro-2,2-dimethyl-N-(pyrimidin-2-ylmethyl)butan-1-amine has a molecular weight of 227.74 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,2-dimethyl-N-(pyrimidin-2-ylmethyl)butan-1-amine is sourced from PubChem (CID 106140431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).