4-methyl-N-(4-methylpentyl)pentan-1-amine;nitrous acid

C12H28N2O2 — CID 173099376

IUPAC4-methyl-N-(4-methylpentyl)pentan-1-amine;nitrous acid
SMILESCC(C)CCCNCCCC(C)C.O=NO
InChIInChI=1S/C12H27N.HNO2/c1-11(2)7-5-9-13-10-6-8-12(3)4;2-1-3/h11-13H,5-10H2,1-4H3;(H,2,3)
InChIKeyIWTVIRRGRTXUOV-UHFFFAOYSA-N
MW232.37 g/mol
LogP3.59
Rot. Bonds8

About 4-methyl-N-(4-methylpentyl)pentan-1-amine;nitrous acid

4-methyl-N-(4-methylpentyl)pentan-1-amine;nitrous acid (PubChem CID 173099376) has the molecular formula C12H28N2O2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 4-methyl-N-(4-methylpentyl)pentan-1-amine;nitrous acid.

Molecular Properties

Compound Name4-methyl-N-(4-methylpentyl)pentan-1-amine;nitrous acid
PubChem CID173099376
Molecular FormulaC12H28N2O2
Molecular Weight232.37 g/mol
Exact Mass232.22
IUPAC Name4-methyl-N-(4-methylpentyl)pentan-1-amine;nitrous acid
SMILESCC(C)CCCNCCCC(C)C.O=NO
InChIInChI=1S/C12H27N.HNO2/c1-11(2)7-5-9-13-10-6-8-12(3)4;2-1-3/h11-13H,5-10H2,1-4H3;(H,2,3)
InChIKeyIWTVIRRGRTXUOV-UHFFFAOYSA-N
XLogP3.59
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-methyl-N-(6-methylheptyl)dodecan-1-amine
CID 175343740
10-methyl-N-(10-methylundecyl)undecan-1-amine
CID 22625170
N-(2-iodoethyl)-4-methylpentan-1-amine
CID 114505662
N-(2-fluoroethyl)-4-methylpentan-1-amine
CID 80695827
4-methyl-N-(2-methylpropyl)pentan-1-amine
CID 54104955
N-(4-methylpentyl)tetradecan-1-amine
CID 143841581
2-(4-methylpentylamino)ethyl carbamate
CID 83210369
2-amino-4-(4-methylpentylamino)butanoic acid
CID 115241308
(4-methylpentylamino)methanesulfonic acid
CID 22721336
2-(6-methylheptylamino)ethanol
CID 23342125
6-(7-methyloctylamino)hexan-1-ol
CID 107814970
3-(4-methylpentylamino)-N-propylpropanamide
CID 83156372

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methylpentyl)pentan-1-amine;nitrous acid?
The IUPAC name of 4-methyl-N-(4-methylpentyl)pentan-1-amine;nitrous acid (CID 173099376) is 4-methyl-N-(4-methylpentyl)pentan-1-amine;nitrous acid.
What is the SMILES notation for 4-methyl-N-(4-methylpentyl)pentan-1-amine;nitrous acid?
The canonical SMILES for 4-methyl-N-(4-methylpentyl)pentan-1-amine;nitrous acid is CC(C)CCCNCCCC(C)C.O=NO.
What is the InChIKey of 4-methyl-N-(4-methylpentyl)pentan-1-amine;nitrous acid?
The InChIKey is IWTVIRRGRTXUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.HNO2/c1-11(2)7-5-9-13-10-6-8-12(3)4;2-1-3/h11-13H,5-10H2,1-4H3;(H,2,3).
What are the key properties of 4-methyl-N-(4-methylpentyl)pentan-1-amine;nitrous acid?
4-methyl-N-(4-methylpentyl)pentan-1-amine;nitrous acid has a molecular weight of 232.37 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methylpentyl)pentan-1-amine;nitrous acid is sourced from PubChem (CID 173099376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).