N-ethyl-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]propan-2-amine

C13H23N — CID 91419572

IUPACN-ethyl-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]propan-2-amine
SMILESCCN(CC1=CC=C(C)CC1)C(C)C
InChIInChI=1S/C13H23N/c1-5-14(11(2)3)10-13-8-6-12(4)7-9-13/h6,8,11H,5,7,9-10H2,1-4H3
InChIKeyHELYMQKVHFJCIJ-UHFFFAOYSA-N
MW193.33 g/mol
LogP3.38
Rot. Bonds4

About N-ethyl-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]propan-2-amine

N-ethyl-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]propan-2-amine (PubChem CID 91419572) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is N-ethyl-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-ethyl-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]propan-2-amine
PubChem CID91419572
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC NameN-ethyl-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]propan-2-amine
SMILESCCN(CC1=CC=C(C)CC1)C(C)C
InChIInChI=1S/C13H23N/c1-5-14(11(2)3)10-13-8-6-12(4)7-9-13/h6,8,11H,5,7,9-10H2,1-4H3
InChIKeyHELYMQKVHFJCIJ-UHFFFAOYSA-N
XLogP3.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]propan-2-amine?
The IUPAC name of N-ethyl-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]propan-2-amine (CID 91419572) is N-ethyl-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]propan-2-amine.
What is the SMILES notation for N-ethyl-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]propan-2-amine?
The canonical SMILES for N-ethyl-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]propan-2-amine is CCN(CC1=CC=C(C)CC1)C(C)C.
What is the InChIKey of N-ethyl-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]propan-2-amine?
The InChIKey is HELYMQKVHFJCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-5-14(11(2)3)10-13-8-6-12(4)7-9-13/h6,8,11H,5,7,9-10H2,1-4H3.
What are the key properties of N-ethyl-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]propan-2-amine?
N-ethyl-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]propan-2-amine has a molecular weight of 193.33 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]propan-2-amine is sourced from PubChem (CID 91419572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).