3-benzyl-2-methyltridecan-2-amine

C21H37N — CID 11153328

IUPAC3-benzyl-2-methyltridecan-2-amine
SMILESCCCCCCCCCCC(Cc1ccccc1)C(C)(C)N
InChIInChI=1S/C21H37N/c1-4-5-6-7-8-9-10-14-17-20(21(2,3)22)18-19-15-12-11-13-16-19/h11-13,15-16,20H,4-10,14,17-18,22H2,1-3H3
InChIKeyYGQLHDJHNTUZJJ-UHFFFAOYSA-N
MW303.53 g/mol
LogP6.11
Rot. Bonds12

About 3-benzyl-2-methyltridecan-2-amine

3-benzyl-2-methyltridecan-2-amine (PubChem CID 11153328) has the molecular formula C21H37N and a molecular weight of 303.53 g/mol. Its IUPAC name is 3-benzyl-2-methyltridecan-2-amine.

Molecular Properties

Compound Name3-benzyl-2-methyltridecan-2-amine
PubChem CID11153328
Molecular FormulaC21H37N
Molecular Weight303.53 g/mol
Exact Mass303.29
IUPAC Name3-benzyl-2-methyltridecan-2-amine
SMILESCCCCCCCCCCC(Cc1ccccc1)C(C)(C)N
InChIInChI=1S/C21H37N/c1-4-5-6-7-8-9-10-14-17-20(21(2,3)22)18-19-15-12-11-13-16-19/h11-13,15-16,20H,4-10,14,17-18,22H2,1-3H3
InChIKeyYGQLHDJHNTUZJJ-UHFFFAOYSA-N
XLogP6.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.53
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-2-methylheptadecan-2-amine;hydrate;hydrochloride
CID 173297757
3-benzyl-2-methylheptan-2-amine;hydrochloride
CID 173427146
2-(2-chloropropan-2-yl)tridecylbenzene
CID 175479853
2,3-dibenzyl-1-phenylnonan-2-amine;hydrochloride
CID 173158521
(3-benzyl-2-methyldecan-2-yl)phosphane;hydroiodide
CID 173157860
2-(1,1-dimethoxyethyl)decylbenzene
CID 151688969
(6-benzyl-5-butyltetradecan-5-yl)arsane
CID 173347264
(6-benzyl-5-butyltetradecan-5-yl)arsane;hydrate
CID 173347263
azanium;4-benzyl-3-ethylhexadecan-3-ol;chloride
CID 159602432
(2,3-dibenzyl-1-phenyldecan-2-yl)phosphane;hydrobromide
CID 173157523
3-hexyl-2-methylundecan-2-amine
CID 89005835
5-benzyl-4-propylnonan-4-amine;hydrochloride
CID 173427101

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-methyltridecan-2-amine?
The IUPAC name of 3-benzyl-2-methyltridecan-2-amine (CID 11153328) is 3-benzyl-2-methyltridecan-2-amine.
What is the SMILES notation for 3-benzyl-2-methyltridecan-2-amine?
The canonical SMILES for 3-benzyl-2-methyltridecan-2-amine is CCCCCCCCCCC(Cc1ccccc1)C(C)(C)N.
What is the InChIKey of 3-benzyl-2-methyltridecan-2-amine?
The InChIKey is YGQLHDJHNTUZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N/c1-4-5-6-7-8-9-10-14-17-20(21(2,3)22)18-19-15-12-11-13-16-19/h11-13,15-16,20H,4-10,14,17-18,22H2,1-3H3.
What are the key properties of 3-benzyl-2-methyltridecan-2-amine?
3-benzyl-2-methyltridecan-2-amine has a molecular weight of 303.53 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-methyltridecan-2-amine is sourced from PubChem (CID 11153328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).