N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine

C12H17ClN2O — CID 115455673

IUPACN-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine
SMILESCOc1ncccc1CNCC1(CCl)CC1
InChIInChI=1S/C12H17ClN2O/c1-16-11-10(3-2-6-15-11)7-14-9-12(8-13)4-5-12/h2-3,6,14H,4-5,7-9H2,1H3
InChIKeyHHVPTQDYRHJYCN-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.20
Rot. Bonds6

About N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine

N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine (PubChem CID 115455673) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine
PubChem CID115455673
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC NameN-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine
SMILESCOc1ncccc1CNCC1(CCl)CC1
InChIInChI=1S/C12H17ClN2O/c1-16-11-10(3-2-6-15-11)7-14-9-12(8-13)4-5-12/h2-3,6,14H,4-5,7-9H2,1H3
InChIKeyHHVPTQDYRHJYCN-UHFFFAOYSA-N
XLogP2.20
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.20
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-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine?
The IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine (CID 115455673) is N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine?
The canonical SMILES for N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine is COc1ncccc1CNCC1(CCl)CC1.
What is the InChIKey of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine?
The InChIKey is HHVPTQDYRHJYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-16-11-10(3-2-6-15-11)7-14-9-12(8-13)4-5-12/h2-3,6,14H,4-5,7-9H2,1H3.
What are the key properties of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine?
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine has a molecular weight of 240.73 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine is sourced from PubChem (CID 115455673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).