1-[(6-chloro-3-pyridinyl)methyl]-3-nitro-5-propyl-1,3,5-triazinane;methanamine

C13H23ClN6O2 — CID 21251678

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-3-nitro-5-propyl-1,3,5-triazinane;methanamine
SMILESCCCN1CN(Cc2ccc(Cl)nc2)CN([N+](=O)[O-])C1.CN
InChIInChI=1S/C12H18ClN5O2.CH5N/c1-2-5-15-8-16(10-17(9-15)18(19)20)7-11-3-4-12(13)14-6-11;1-2/h3-4,6H,2,5,7-10H2,1H3;2H2,1H3
InChIKeyUJZSGAKYUITJNK-UHFFFAOYSA-N
MW330.82 g/mol
LogP1.20
Rot. Bonds5

About 1-[(6-chloro-3-pyridinyl)methyl]-3-nitro-5-propyl-1,3,5-triazinane;methanamine

1-[(6-chloro-3-pyridinyl)methyl]-3-nitro-5-propyl-1,3,5-triazinane;methanamine (PubChem CID 21251678) has the molecular formula C13H23ClN6O2 and a molecular weight of 330.82 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-3-nitro-5-propyl-1,3,5-triazinane;methanamine.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-3-nitro-5-propyl-1,3,5-triazinane;methanamine
PubChem CID21251678
Molecular FormulaC13H23ClN6O2
Molecular Weight330.82 g/mol
Exact Mass330.16
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-3-nitro-5-propyl-1,3,5-triazinane;methanamine
SMILESCCCN1CN(Cc2ccc(Cl)nc2)CN([N+](=O)[O-])C1.CN
InChIInChI=1S/C12H18ClN5O2.CH5N/c1-2-5-15-8-16(10-17(9-15)18(19)20)7-11-3-4-12(13)14-6-11;1-2/h3-4,6H,2,5,7-10H2,1H3;2H2,1H3
InChIKeyUJZSGAKYUITJNK-UHFFFAOYSA-N
XLogP1.20
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[[(2E)-3-ethyl-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine
CID 101135006
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyl-3-prop-2-ynyl-1,3,5-triazinan-2-ylidene]nitramide
CID 22450905
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyl-3-prop-2-enyl-1,3,5-triazinan-2-ylidene]nitramide
CID 22450907
N-[1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1,3,5-triazinan-2-ylidene]nitramide
CID 54357438
(5R,7R)-1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-5-propyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine
CID 122369895
1-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-1-nitropentan-2-one
CID 54295305
N-[3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-yl]nitramide
CID 58064078
1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 35150863
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(methoxymethyl)imidazolidin-2-ylidene]nitramide
CID 15065931
1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-amine
CID 43556713
3-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethyl)-1,3-thiazolidine
CID 151742069
2-chloro-5-[[(2Z)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)imidazolidin-1-yl]methyl]pyridine
CID 10293375

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-nitro-5-propyl-1,3,5-triazinane;methanamine?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-nitro-5-propyl-1,3,5-triazinane;methanamine (CID 21251678) is 1-[(6-chloro-3-pyridinyl)methyl]-3-nitro-5-propyl-1,3,5-triazinane;methanamine.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-3-nitro-5-propyl-1,3,5-triazinane;methanamine?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-3-nitro-5-propyl-1,3,5-triazinane;methanamine is CCCN1CN(Cc2ccc(Cl)nc2)CN([N+](=O)[O-])C1.CN.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-3-nitro-5-propyl-1,3,5-triazinane;methanamine?
The InChIKey is UJZSGAKYUITJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5O2.CH5N/c1-2-5-15-8-16(10-17(9-15)18(19)20)7-11-3-4-12(13)14-6-11;1-2/h3-4,6H,2,5,7-10H2,1H3;2H2,1H3.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-3-nitro-5-propyl-1,3,5-triazinane;methanamine?
1-[(6-chloro-3-pyridinyl)methyl]-3-nitro-5-propyl-1,3,5-triazinane;methanamine has a molecular weight of 330.82 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-3-nitro-5-propyl-1,3,5-triazinane;methanamine is sourced from PubChem (CID 21251678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).