N-[(2-tert-butyloxan-3-yl)methyl]-3-methyl-5-nitropyridin-2-amine

C16H25N3O3 — CID 133308990

IUPACN-[(2-tert-butyloxan-3-yl)methyl]-3-methyl-5-nitropyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C16H25N3O3/c1-11-8-13(19(20)21)10-18-15(11)17-9-12-6-5-7-22-14(12)16(2,3)4/h8,10,12,14H,5-7,9H2,1-4H3,(H,17,18)
InChIKeyJZQAUKBASPSSLB-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.55
Rot. Bonds4

About N-[(2-tert-butyloxan-3-yl)methyl]-3-methyl-5-nitropyridin-2-amine

N-[(2-tert-butyloxan-3-yl)methyl]-3-methyl-5-nitropyridin-2-amine (PubChem CID 133308990) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is N-[(2-tert-butyloxan-3-yl)methyl]-3-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(2-tert-butyloxan-3-yl)methyl]-3-methyl-5-nitropyridin-2-amine
PubChem CID133308990
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC NameN-[(2-tert-butyloxan-3-yl)methyl]-3-methyl-5-nitropyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C16H25N3O3/c1-11-8-13(19(20)21)10-18-15(11)17-9-12-6-5-7-22-14(12)16(2,3)4/h8,10,12,14H,5-7,9H2,1-4H3,(H,17,18)
InChIKeyJZQAUKBASPSSLB-UHFFFAOYSA-N
XLogP3.55
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-methyl-N-[(2-methyloxolan-3-yl)methyl]-5-nitropyridin-2-amine
CID 114106325
N-[(2-tert-butyloxan-3-yl)methyl]-5-nitropyridin-2-amine
CID 133308946
3-methyl-5-nitro-N-(thian-2-ylmethyl)pyridin-2-amine
CID 80612568
N-[(2-tert-butyloxolan-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 133339782
3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-nitropyridin-2-amine
CID 62476863
5-nitro-2-[[(2S,3R)-2-phenyloxan-3-yl]methylamino]pyridine-3-carbonitrile
CID 129488556
1-cyclopropyl-N'-(3-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115301466
N-cycloheptyl-N'-(3-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115306690
N-[(2-tert-butyloxan-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133308975
3-methyl-5-nitro-N-(3,3,3-trifluoropropyl)pyridin-2-amine
CID 55174948
[3-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol
CID 133437876
2-N-(3-methyl-5-nitro-2-pyridinyl)cyclohexane-1,2-diamine
CID 55080985

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyloxan-3-yl)methyl]-3-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-[(2-tert-butyloxan-3-yl)methyl]-3-methyl-5-nitropyridin-2-amine (CID 133308990) is N-[(2-tert-butyloxan-3-yl)methyl]-3-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(2-tert-butyloxan-3-yl)methyl]-3-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-[(2-tert-butyloxan-3-yl)methyl]-3-methyl-5-nitropyridin-2-amine is Cc1cc([N+](=O)[O-])cnc1NCC1CCCOC1C(C)(C)C.
What is the InChIKey of N-[(2-tert-butyloxan-3-yl)methyl]-3-methyl-5-nitropyridin-2-amine?
The InChIKey is JZQAUKBASPSSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-11-8-13(19(20)21)10-18-15(11)17-9-12-6-5-7-22-14(12)16(2,3)4/h8,10,12,14H,5-7,9H2,1-4H3,(H,17,18).
What are the key properties of N-[(2-tert-butyloxan-3-yl)methyl]-3-methyl-5-nitropyridin-2-amine?
N-[(2-tert-butyloxan-3-yl)methyl]-3-methyl-5-nitropyridin-2-amine has a molecular weight of 307.39 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyloxan-3-yl)methyl]-3-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 133308990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).