2-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,5-dien-1-amine

C11H20N2 — CID 88992212

IUPAC2-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,5-dien-1-amine
SMILESCC1=C(N)C=CC(CNC(C)C)C1
InChIInChI=1S/C11H20N2/c1-8(2)13-7-10-4-5-11(12)9(3)6-10/h4-5,8,10,13H,6-7,12H2,1-3H3
InChIKeyMVXJYMSZZWTOHW-UHFFFAOYSA-N
MW180.29 g/mol
LogP1.79
Rot. Bonds3

About 2-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,5-dien-1-amine

2-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,5-dien-1-amine (PubChem CID 88992212) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name2-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,5-dien-1-amine
PubChem CID88992212
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name2-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,5-dien-1-amine
SMILESCC1=C(N)C=CC(CNC(C)C)C1
InChIInChI=1S/C11H20N2/c1-8(2)13-7-10-4-5-11(12)9(3)6-10/h4-5,8,10,13H,6-7,12H2,1-3H3
InChIKeyMVXJYMSZZWTOHW-UHFFFAOYSA-N
XLogP1.79
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,5-dien-1-amine?
The IUPAC name of 2-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,5-dien-1-amine (CID 88992212) is 2-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 2-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 2-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,5-dien-1-amine is CC1=C(N)C=CC(CNC(C)C)C1.
What is the InChIKey of 2-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,5-dien-1-amine?
The InChIKey is MVXJYMSZZWTOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-8(2)13-7-10-4-5-11(12)9(3)6-10/h4-5,8,10,13H,6-7,12H2,1-3H3.
What are the key properties of 2-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,5-dien-1-amine?
2-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,5-dien-1-amine has a molecular weight of 180.29 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 88992212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).