N-ethyl-N-[(4-methylphenyl)methyl]butan-2-amine iodide

C14H23IN- — CID 158876232

IUPACN-ethyl-N-[(4-methylphenyl)methyl]butan-2-amine iodide
SMILESCCC(C)N(CC)Cc1ccc(C)cc1.[I-]
InChIInChI=1S/C14H23N.HI/c1-5-13(4)15(6-2)11-14-9-7-12(3)8-10-14;/h7-10,13H,5-6,11H2,1-4H3;1H/p-1
InChIKeyNSDANIULCKDENX-UHFFFAOYSA-M
MW332.25 g/mol
LogP0.62
Rot. Bonds5

About N-ethyl-N-[(4-methylphenyl)methyl]butan-2-amine iodide

N-ethyl-N-[(4-methylphenyl)methyl]butan-2-amine iodide (PubChem CID 158876232) has the molecular formula C14H23IN- and a molecular weight of 332.25 g/mol. Its IUPAC name is N-ethyl-N-[(4-methylphenyl)methyl]butan-2-amine iodide.

Molecular Properties

Compound NameN-ethyl-N-[(4-methylphenyl)methyl]butan-2-amine iodide
PubChem CID158876232
Molecular FormulaC14H23IN-
Molecular Weight332.25 g/mol
Exact Mass332.09
IUPAC NameN-ethyl-N-[(4-methylphenyl)methyl]butan-2-amine iodide
SMILESCCC(C)N(CC)Cc1ccc(C)cc1.[I-]
InChIInChI=1S/C14H23N.HI/c1-5-13(4)15(6-2)11-14-9-7-12(3)8-10-14;/h7-10,13H,5-6,11H2,1-4H3;1H/p-1
InChIKeyNSDANIULCKDENX-UHFFFAOYSA-M
XLogP0.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[2-(tert-butylamino)ethyl]phenyl]methyl]-N-ethylbutan-2-amine
CID 105346870
N-[(6-chloro-3-pyridinyl)methyl]-N-ethylbutan-2-amine
CID 43274506
5-[[butan-2-yl(ethyl)amino]methyl]-2-chloroaniline
CID 43274087
(2R)-1-[[(2R)-butan-2-yl]-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 98628431
1-[butan-2-yl-[(4-methylphenyl)methyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 24717348
1-[butan-2-yl-[(4-methylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 46007544
(2S)-1-[[(2S)-butan-2-yl]-[(4-methylphenyl)methyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 93163770
4-[[ethyl(pentan-2-yl)amino]methyl]aniline
CID 107891822
4-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]phenol
CID 103192624
N-methyl-N-[[4-(4-methylphenyl)phenyl]methyl]ethanamine
CID 58518810
(2S)-2-[benzyl(ethyl)amino]propan-1-ol
CID 14327251
3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile
CID 43274509

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(4-methylphenyl)methyl]butan-2-amine iodide?
The IUPAC name of N-ethyl-N-[(4-methylphenyl)methyl]butan-2-amine iodide (CID 158876232) is N-ethyl-N-[(4-methylphenyl)methyl]butan-2-amine iodide.
What is the SMILES notation for N-ethyl-N-[(4-methylphenyl)methyl]butan-2-amine iodide?
The canonical SMILES for N-ethyl-N-[(4-methylphenyl)methyl]butan-2-amine iodide is CCC(C)N(CC)Cc1ccc(C)cc1.[I-].
What is the InChIKey of N-ethyl-N-[(4-methylphenyl)methyl]butan-2-amine iodide?
The InChIKey is NSDANIULCKDENX-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H23N.HI/c1-5-13(4)15(6-2)11-14-9-7-12(3)8-10-14;/h7-10,13H,5-6,11H2,1-4H3;1H/p-1.
What are the key properties of N-ethyl-N-[(4-methylphenyl)methyl]butan-2-amine iodide?
N-ethyl-N-[(4-methylphenyl)methyl]butan-2-amine iodide has a molecular weight of 332.25 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(4-methylphenyl)methyl]butan-2-amine iodide is sourced from PubChem (CID 158876232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).