N-(2-chloro-3-methylbutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

C14H22ClN3 — CID 113492831

IUPACN-(2-chloro-3-methylbutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESCC(C)C(Cl)CNc1ncnc2c1CCCCC2
InChIInChI=1S/C14H22ClN3/c1-10(2)12(15)8-16-14-11-6-4-3-5-7-13(11)17-9-18-14/h9-10,12H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyXLFSKDONRZPLBS-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.42
Rot. Bonds4

About N-(2-chloro-3-methylbutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

N-(2-chloro-3-methylbutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (PubChem CID 113492831) has the molecular formula C14H22ClN3 and a molecular weight of 267.80 g/mol. Its IUPAC name is N-(2-chloro-3-methylbutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-3-methylbutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
PubChem CID113492831
Molecular FormulaC14H22ClN3
Molecular Weight267.80 g/mol
Exact Mass267.15
IUPAC NameN-(2-chloro-3-methylbutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESCC(C)C(Cl)CNc1ncnc2c1CCCCC2
InChIInChI=1S/C14H22ClN3/c1-10(2)12(15)8-16-14-11-6-4-3-5-7-13(11)17-9-18-14/h9-10,12H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyXLFSKDONRZPLBS-UHFFFAOYSA-N
XLogP3.42
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-methylbutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The IUPAC name of N-(2-chloro-3-methylbutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (CID 113492831) is N-(2-chloro-3-methylbutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-chloro-3-methylbutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The canonical SMILES for N-(2-chloro-3-methylbutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is CC(C)C(Cl)CNc1ncnc2c1CCCCC2.
What is the InChIKey of N-(2-chloro-3-methylbutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The InChIKey is XLFSKDONRZPLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3/c1-10(2)12(15)8-16-14-11-6-4-3-5-7-13(11)17-9-18-14/h9-10,12H,3-8H2,1-2H3,(H,16,17,18).
What are the key properties of N-(2-chloro-3-methylbutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
N-(2-chloro-3-methylbutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine has a molecular weight of 267.80 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methylbutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is sourced from PubChem (CID 113492831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).