(2S,3S)-3-methyl-2-[methyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pentanal

C15H25NO — CID 163936481

IUPAC(2S,3S)-3-methyl-2-[methyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pentanal
SMILESCC[C@H](C)[C@@H](C=O)N(C)CC1=CC=CCC1C
InChIInChI=1S/C15H25NO/c1-5-12(2)15(11-17)16(4)10-14-9-7-6-8-13(14)3/h6-7,9,11-13,15H,5,8,10H2,1-4H3/t12-,13?,15+/m0/s1
InChIKeyRNGLNIMNZYEQRJ-RMTCENKZSA-N
MW235.37 g/mol
LogP3.05
Rot. Bonds6

About (2S,3S)-3-methyl-2-[methyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pentanal

(2S,3S)-3-methyl-2-[methyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pentanal (PubChem CID 163936481) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[methyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pentanal.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[methyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pentanal
PubChem CID163936481
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name(2S,3S)-3-methyl-2-[methyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pentanal
SMILESCC[C@H](C)[C@@H](C=O)N(C)CC1=CC=CCC1C
InChIInChI=1S/C15H25NO/c1-5-12(2)15(11-17)16(4)10-14-9-7-6-8-13(14)3/h6-7,9,11-13,15H,5,8,10H2,1-4H3/t12-,13?,15+/m0/s1
InChIKeyRNGLNIMNZYEQRJ-RMTCENKZSA-N
XLogP3.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Diethylamino)cyclohex-3-ene-1-carbaldehyde
CID 121219528
2-[1-(4-methylpentan-2-yl)-3,6-dihydro-2H-pyridin-2-yl]acetaldehyde
CID 20655773
3-methyl-N-(6-methylcyclohex-2-en-1-yl)-N-(2-oxoethyl)pentanamide
CID 89058296
1-(Diethylamino)cyclohexa-2,4-diene-1-carbaldehyde
CID 90895208
2-(6-But-3-en-2-ylcyclohepta-1,3,6-trien-1-yl)-2-(dipropylamino)acetaldehyde
CID 139323755
(4Z)-2-(dimethylamino)-4-ethenylhepta-4,6-dienal
CID 139456286
3-Cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde;hydrate
CID 142045458
1-(Cyclohexa-1,5-dien-1-ylmethyl)piperidine-2-carbaldehyde
CID 142850749
1-(Cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-2-carbaldehyde
CID 142850896
2-[[Cyclohexa-1,3-dien-1-ylmethyl(methyl)amino]methyl]butanal
CID 142850897
1-[(2E,4Z)-2-methylhepta-2,4-dienyl]piperidine-4-carbaldehyde
CID 143526017
1-[(2E,3Z)-2-ethylidenehepta-3,6-dienyl]piperidine-4-carbaldehyde
CID 143868126

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[methyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pentanal?
The IUPAC name of (2S,3S)-3-methyl-2-[methyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pentanal (CID 163936481) is (2S,3S)-3-methyl-2-[methyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pentanal.
What is the SMILES notation for (2S,3S)-3-methyl-2-[methyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pentanal?
The canonical SMILES for (2S,3S)-3-methyl-2-[methyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pentanal is CC[C@H](C)[C@@H](C=O)N(C)CC1=CC=CCC1C.
What is the InChIKey of (2S,3S)-3-methyl-2-[methyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pentanal?
The InChIKey is RNGLNIMNZYEQRJ-RMTCENKZSA-N. The full InChI is InChI=1S/C15H25NO/c1-5-12(2)15(11-17)16(4)10-14-9-7-6-8-13(14)3/h6-7,9,11-13,15H,5,8,10H2,1-4H3/t12-,13?,15+/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[methyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pentanal?
(2S,3S)-3-methyl-2-[methyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pentanal has a molecular weight of 235.37 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[methyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pentanal is sourced from PubChem (CID 163936481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).