1-N-(3-chloro-4-pyridinyl)cycloheptane-1,2-diamine

C12H18ClN3 — CID 79841115

IUPAC1-N-(3-chloro-4-pyridinyl)cycloheptane-1,2-diamine
SMILESNC1CCCCCC1Nc1ccncc1Cl
InChIInChI=1S/C12H18ClN3/c13-9-8-15-7-6-11(9)16-12-5-3-1-2-4-10(12)14/h6-8,10,12H,1-5,14H2,(H,15,16)
InChIKeyVZSUDPNFRBUUFL-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.81
Rot. Bonds2

About 1-N-(3-chloro-4-pyridinyl)cycloheptane-1,2-diamine

1-N-(3-chloro-4-pyridinyl)cycloheptane-1,2-diamine (PubChem CID 79841115) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 1-N-(3-chloro-4-pyridinyl)cycloheptane-1,2-diamine.

Molecular Properties

Compound Name1-N-(3-chloro-4-pyridinyl)cycloheptane-1,2-diamine
PubChem CID79841115
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name1-N-(3-chloro-4-pyridinyl)cycloheptane-1,2-diamine
SMILESNC1CCCCCC1Nc1ccncc1Cl
InChIInChI=1S/C12H18ClN3/c13-9-8-15-7-6-11(9)16-12-5-3-1-2-4-10(12)14/h6-8,10,12H,1-5,14H2,(H,15,16)
InChIKeyVZSUDPNFRBUUFL-UHFFFAOYSA-N
XLogP2.81
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-chloro-4-pyridinyl)cycloheptane-1,2-diamine?
The IUPAC name of 1-N-(3-chloro-4-pyridinyl)cycloheptane-1,2-diamine (CID 79841115) is 1-N-(3-chloro-4-pyridinyl)cycloheptane-1,2-diamine.
What is the SMILES notation for 1-N-(3-chloro-4-pyridinyl)cycloheptane-1,2-diamine?
The canonical SMILES for 1-N-(3-chloro-4-pyridinyl)cycloheptane-1,2-diamine is NC1CCCCCC1Nc1ccncc1Cl.
What is the InChIKey of 1-N-(3-chloro-4-pyridinyl)cycloheptane-1,2-diamine?
The InChIKey is VZSUDPNFRBUUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c13-9-8-15-7-6-11(9)16-12-5-3-1-2-4-10(12)14/h6-8,10,12H,1-5,14H2,(H,15,16).
What are the key properties of 1-N-(3-chloro-4-pyridinyl)cycloheptane-1,2-diamine?
1-N-(3-chloro-4-pyridinyl)cycloheptane-1,2-diamine has a molecular weight of 239.75 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-chloro-4-pyridinyl)cycloheptane-1,2-diamine is sourced from PubChem (CID 79841115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).