N-(2-methyl-1-phenoxypropan-2-yl)undecan-1-amine;hydroiodide

C21H38INO — CID 175451988

IUPACN-(2-methyl-1-phenoxypropan-2-yl)undecan-1-amine;hydroiodide
SMILESCCCCCCCCCCCNC(C)(C)COc1ccccc1.I
InChIInChI=1S/C21H37NO.HI/c1-4-5-6-7-8-9-10-11-15-18-22-21(2,3)19-23-20-16-13-12-14-17-20;/h12-14,16-17,22H,4-11,15,18-19H2,1-3H3;1H
InChIKeySJAODKUDVMOMIH-UHFFFAOYSA-N
MW447.45 g/mol
LogP6.58
Rot. Bonds14

About N-(2-methyl-1-phenoxypropan-2-yl)undecan-1-amine;hydroiodide

N-(2-methyl-1-phenoxypropan-2-yl)undecan-1-amine;hydroiodide (PubChem CID 175451988) has the molecular formula C21H38INO and a molecular weight of 447.45 g/mol. Its IUPAC name is N-(2-methyl-1-phenoxypropan-2-yl)undecan-1-amine;hydroiodide.

Molecular Properties

Compound NameN-(2-methyl-1-phenoxypropan-2-yl)undecan-1-amine;hydroiodide
PubChem CID175451988
Molecular FormulaC21H38INO
Molecular Weight447.45 g/mol
Exact Mass447.20
IUPAC NameN-(2-methyl-1-phenoxypropan-2-yl)undecan-1-amine;hydroiodide
SMILESCCCCCCCCCCCNC(C)(C)COc1ccccc1.I
InChIInChI=1S/C21H37NO.HI/c1-4-5-6-7-8-9-10-11-15-18-22-21(2,3)19-23-20-16-13-12-14-17-20;/h12-14,16-17,22H,4-11,15,18-19H2,1-3H3;1H
InChIKeySJAODKUDVMOMIH-UHFFFAOYSA-N
XLogP6.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 175451990
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CID 19865267
N-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine;hydrochloride
CID 174782012
N-hexyl-4-(2-phenoxyethoxy)aniline
CID 54799916
pentoxybenzene;undecane
CID 174778179
N-(2-phenylpropan-2-yl)dodecan-1-amine
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N-(2-methyl-4-phenylbutan-2-yl)hexan-1-amine
CID 113472369
N-(1-methoxy-2-methylpropan-2-yl)hexan-1-amine
CID 115644983
N-(1,1-diphenylethyl)pentan-1-amine
CID 67665508
N-heptyl-4-phenoxyaniline
CID 43129191
N-hexyl-4-phenoxyaniline
CID 28876890
N-[2-(2-phenoxyethoxy)ethyl]hexan-1-amine
CID 62564835

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1-phenoxypropan-2-yl)undecan-1-amine;hydroiodide?
The IUPAC name of N-(2-methyl-1-phenoxypropan-2-yl)undecan-1-amine;hydroiodide (CID 175451988) is N-(2-methyl-1-phenoxypropan-2-yl)undecan-1-amine;hydroiodide.
What is the SMILES notation for N-(2-methyl-1-phenoxypropan-2-yl)undecan-1-amine;hydroiodide?
The canonical SMILES for N-(2-methyl-1-phenoxypropan-2-yl)undecan-1-amine;hydroiodide is CCCCCCCCCCCNC(C)(C)COc1ccccc1.I.
What is the InChIKey of N-(2-methyl-1-phenoxypropan-2-yl)undecan-1-amine;hydroiodide?
The InChIKey is SJAODKUDVMOMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO.HI/c1-4-5-6-7-8-9-10-11-15-18-22-21(2,3)19-23-20-16-13-12-14-17-20;/h12-14,16-17,22H,4-11,15,18-19H2,1-3H3;1H.
What are the key properties of N-(2-methyl-1-phenoxypropan-2-yl)undecan-1-amine;hydroiodide?
N-(2-methyl-1-phenoxypropan-2-yl)undecan-1-amine;hydroiodide has a molecular weight of 447.45 g/mol, XLogP of 6.58, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1-phenoxypropan-2-yl)undecan-1-amine;hydroiodide is sourced from PubChem (CID 175451988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).