5-chloro-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-nitropyridin-2-amine

C14H22ClN5O2 — CID 133480750

IUPAC5-chloro-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-nitropyridin-2-amine
SMILESCC(CCN1CCN(C)CC1)Nc1ncc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22ClN5O2/c1-11(3-4-19-7-5-18(2)6-8-19)17-14-13(20(21)22)9-12(15)10-16-14/h9-11H,3-8H2,1-2H3,(H,16,17)
InChIKeyUAJTYYGMPZCMDP-UHFFFAOYSA-N
MW327.82 g/mol
LogP2.08
Rot. Bonds6

About 5-chloro-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-nitropyridin-2-amine

5-chloro-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-nitropyridin-2-amine (PubChem CID 133480750) has the molecular formula C14H22ClN5O2 and a molecular weight of 327.82 g/mol. Its IUPAC name is 5-chloro-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-nitropyridin-2-amine
PubChem CID133480750
Molecular FormulaC14H22ClN5O2
Molecular Weight327.82 g/mol
Exact Mass327.15
IUPAC Name5-chloro-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-nitropyridin-2-amine
SMILESCC(CCN1CCN(C)CC1)Nc1ncc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22ClN5O2/c1-11(3-4-19-7-5-18(2)6-8-19)17-14-13(20(21)22)9-12(15)10-16-14/h9-11H,3-8H2,1-2H3,(H,16,17)
InChIKeyUAJTYYGMPZCMDP-UHFFFAOYSA-N
XLogP2.08
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
CID 113269101
3-[(5-chloro-3-nitro-2-pyridinyl)amino]pentan-1-ol
CID 115747035
5-chloro-3-nitro-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]pyridin-2-amine
CID 99815855
5-methyl-N-(5-methylhexan-2-yl)-3-nitropyridin-2-amine
CID 66278295
2-methyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-8-nitroquinolin-4-amine
CID 133480727
N-[1-(4-aminophenyl)ethyl]-5-chloro-3-nitropyridin-2-amine
CID 116650583
3-[(5-bromo-3-nitro-2-pyridinyl)amino]butan-1-ol
CID 80708503
5-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridin-2-amine
CID 104576952
N-(5-chloro-3-nitro-2-pyridinyl)-N',2-dimethylpropane-1,3-diamine
CID 115303224
2-[(5-chloro-3-nitro-2-pyridinyl)amino]-3-hydroxy-N-methylpropanamide
CID 133497231
5-bromo-N-(6-methylheptan-2-yl)-3-nitropyridin-2-amine
CID 63463823
5-chloro-N-(2-methylbutan-2-yl)-3-nitropyridin-2-amine
CID 115746996

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-nitropyridin-2-amine?
The IUPAC name of 5-chloro-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-nitropyridin-2-amine (CID 133480750) is 5-chloro-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-nitropyridin-2-amine.
What is the SMILES notation for 5-chloro-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-nitropyridin-2-amine?
The canonical SMILES for 5-chloro-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-nitropyridin-2-amine is CC(CCN1CCN(C)CC1)Nc1ncc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-nitropyridin-2-amine?
The InChIKey is UAJTYYGMPZCMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN5O2/c1-11(3-4-19-7-5-18(2)6-8-19)17-14-13(20(21)22)9-12(15)10-16-14/h9-11H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 5-chloro-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-nitropyridin-2-amine?
5-chloro-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-nitropyridin-2-amine has a molecular weight of 327.82 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-nitropyridin-2-amine is sourced from PubChem (CID 133480750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).