(2S)-N-tert-butyl-4-methyl-3-methylidene-2-(4-methylphenyl)pentan-1-amine

C18H29N — CID 121380481

IUPAC(2S)-N-tert-butyl-4-methyl-3-methylidene-2-(4-methylphenyl)pentan-1-amine
SMILESC=C(C(C)C)[C@H](CNC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C18H29N/c1-13(2)15(4)17(12-19-18(5,6)7)16-10-8-14(3)9-11-16/h8-11,13,17,19H,4,12H2,1-3,5-7H3/t17-/m0/s1
InChIKeyJTTJMRWWROOJJE-KRWDZBQOSA-N
MW259.44 g/mol
LogP4.68
Rot. Bonds5

About (2S)-N-tert-butyl-4-methyl-3-methylidene-2-(4-methylphenyl)pentan-1-amine

(2S)-N-tert-butyl-4-methyl-3-methylidene-2-(4-methylphenyl)pentan-1-amine (PubChem CID 121380481) has the molecular formula C18H29N and a molecular weight of 259.44 g/mol. Its IUPAC name is (2S)-N-tert-butyl-4-methyl-3-methylidene-2-(4-methylphenyl)pentan-1-amine.

Molecular Properties

Compound Name(2S)-N-tert-butyl-4-methyl-3-methylidene-2-(4-methylphenyl)pentan-1-amine
PubChem CID121380481
Molecular FormulaC18H29N
Molecular Weight259.44 g/mol
Exact Mass259.23
IUPAC Name(2S)-N-tert-butyl-4-methyl-3-methylidene-2-(4-methylphenyl)pentan-1-amine
SMILESC=C(C(C)C)[C@H](CNC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C18H29N/c1-13(2)15(4)17(12-19-18(5,6)7)16-10-8-14(3)9-11-16/h8-11,13,17,19H,4,12H2,1-3,5-7H3/t17-/m0/s1
InChIKeyJTTJMRWWROOJJE-KRWDZBQOSA-N
XLogP4.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-methyl-3-(4-methylphenyl)propan-1-amine
CID 62530089
(2S)-2-(4-bromophenyl)-4-methyl-3-methylidene-N-propan-2-ylpentan-1-amine
CID 58458206
2-(4-chlorophenyl)-4-methyl-3-methylidene-N-propan-2-ylpentan-1-amine
CID 58458215
N-[2-cyclopropyl-2-(4-methylphenyl)ethyl]-2-methylpropan-2-amine
CID 104819457
2-(4-methylphenyl)-1-N-propan-2-ylbut-3-ene-1,3-diamine
CID 89000384
N-tert-butyl-2-methyl-3-(4-propan-2-ylphenyl)propan-1-amine
CID 63496736
(2S)-2-(4-chlorophenyl)-N-(2-fluoroethyl)-4-methyl-3-methylidenepentan-1-amine
CID 87141524
4-(4-fluorophenyl)-2,6-dimethyl-5-methylideneheptan-2-amine
CID 58458290
N-tert-butyl-2-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]butan-1-amine
CID 115943428
2-(tert-butylamino)-N-[1-(4-methylphenyl)propyl]acetamide
CID 78912710
N-tert-butyl-2-[(2-chloro-4-methylphenyl)methyl]-3-methylbutan-1-amine
CID 106869454
N-[2-(3-methoxypropoxy)-2-(4-methylphenyl)ethyl]-2-methylpropan-2-amine
CID 62108054

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-4-methyl-3-methylidene-2-(4-methylphenyl)pentan-1-amine?
The IUPAC name of (2S)-N-tert-butyl-4-methyl-3-methylidene-2-(4-methylphenyl)pentan-1-amine (CID 121380481) is (2S)-N-tert-butyl-4-methyl-3-methylidene-2-(4-methylphenyl)pentan-1-amine.
What is the SMILES notation for (2S)-N-tert-butyl-4-methyl-3-methylidene-2-(4-methylphenyl)pentan-1-amine?
The canonical SMILES for (2S)-N-tert-butyl-4-methyl-3-methylidene-2-(4-methylphenyl)pentan-1-amine is C=C(C(C)C)[C@H](CNC(C)(C)C)c1ccc(C)cc1.
What is the InChIKey of (2S)-N-tert-butyl-4-methyl-3-methylidene-2-(4-methylphenyl)pentan-1-amine?
The InChIKey is JTTJMRWWROOJJE-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H29N/c1-13(2)15(4)17(12-19-18(5,6)7)16-10-8-14(3)9-11-16/h8-11,13,17,19H,4,12H2,1-3,5-7H3/t17-/m0/s1.
What are the key properties of (2S)-N-tert-butyl-4-methyl-3-methylidene-2-(4-methylphenyl)pentan-1-amine?
(2S)-N-tert-butyl-4-methyl-3-methylidene-2-(4-methylphenyl)pentan-1-amine has a molecular weight of 259.44 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-4-methyl-3-methylidene-2-(4-methylphenyl)pentan-1-amine is sourced from PubChem (CID 121380481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).