N-[(1-methylpyrrol-2-yl)methyl]octan-1-amine;hydrochloride

C14H27ClN2 — CID 17331302

IUPACN-[(1-methylpyrrol-2-yl)methyl]octan-1-amine;hydrochloride
SMILESCCCCCCCCNCc1cccn1C.Cl
InChIInChI=1S/C14H26N2.ClH/c1-3-4-5-6-7-8-11-15-13-14-10-9-12-16(14)2;/h9-10,12,15H,3-8,11,13H2,1-2H3;1H
InChIKeyGRHBBWQINSWQBW-UHFFFAOYSA-N
MW258.84 g/mol
LogP3.90
Rot. Bonds9

About N-[(1-methylpyrrol-2-yl)methyl]octan-1-amine;hydrochloride

N-[(1-methylpyrrol-2-yl)methyl]octan-1-amine;hydrochloride (PubChem CID 17331302) has the molecular formula C14H27ClN2 and a molecular weight of 258.84 g/mol. Its IUPAC name is N-[(1-methylpyrrol-2-yl)methyl]octan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(1-methylpyrrol-2-yl)methyl]octan-1-amine;hydrochloride
PubChem CID17331302
Molecular FormulaC14H27ClN2
Molecular Weight258.84 g/mol
Exact Mass258.19
IUPAC NameN-[(1-methylpyrrol-2-yl)methyl]octan-1-amine;hydrochloride
SMILESCCCCCCCCNCc1cccn1C.Cl
InChIInChI=1S/C14H26N2.ClH/c1-3-4-5-6-7-8-11-15-13-14-10-9-12-16(14)2;/h9-10,12,15H,3-8,11,13H2,1-2H3;1H
InChIKeyGRHBBWQINSWQBW-UHFFFAOYSA-N
XLogP3.90
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.84
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine;hydrochloride
CID 17293409
3-butoxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine
CID 115574170
N-[(1-propylpyrrol-2-yl)methyl]pentan-1-amine
CID 66411473
3-[(1-methylpyrrol-2-yl)methylamino]propan-1-ol
CID 28876885
N'-butyl-N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]ethane-1,2-diamine
CID 115641679
5-[(1-methylpyrrol-2-yl)methylamino]pentanamide
CID 106234174
N-[(1-methylpyrrol-2-yl)methyl]-3-phenylpropan-1-amine
CID 46398450
2-fluoro-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 130478285
N-[[1-(2-morpholin-4-ylethyl)pyrrol-2-yl]methyl]heptan-1-amine
CID 4537540
3-cyclohexyloxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine
CID 28878150
N-[(1-decylpyrrol-2-yl)methyl]ethanamine
CID 66402163
N-benzyltridecan-1-amine;hydrochloride
CID 173249552

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]octan-1-amine;hydrochloride?
The IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]octan-1-amine;hydrochloride (CID 17331302) is N-[(1-methylpyrrol-2-yl)methyl]octan-1-amine;hydrochloride.
What is the SMILES notation for N-[(1-methylpyrrol-2-yl)methyl]octan-1-amine;hydrochloride?
The canonical SMILES for N-[(1-methylpyrrol-2-yl)methyl]octan-1-amine;hydrochloride is CCCCCCCCNCc1cccn1C.Cl.
What is the InChIKey of N-[(1-methylpyrrol-2-yl)methyl]octan-1-amine;hydrochloride?
The InChIKey is GRHBBWQINSWQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2.ClH/c1-3-4-5-6-7-8-11-15-13-14-10-9-12-16(14)2;/h9-10,12,15H,3-8,11,13H2,1-2H3;1H.
What are the key properties of N-[(1-methylpyrrol-2-yl)methyl]octan-1-amine;hydrochloride?
N-[(1-methylpyrrol-2-yl)methyl]octan-1-amine;hydrochloride has a molecular weight of 258.84 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrol-2-yl)methyl]octan-1-amine;hydrochloride is sourced from PubChem (CID 17331302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).