N-[(2-aminocyclohexa-1,3-dien-1-yl)methyl]-N-(methoxymethyl)piperidin-4-amine

C14H25N3O — CID 71154231

IUPACN-[(2-aminocyclohexa-1,3-dien-1-yl)methyl]-N-(methoxymethyl)piperidin-4-amine
SMILESCOCN(CC1=C(N)C=CCC1)C1CCNCC1
InChIInChI=1S/C14H25N3O/c1-18-11-17(13-6-8-16-9-7-13)10-12-4-2-3-5-14(12)15/h3,5,13,16H,2,4,6-11,15H2,1H3
InChIKeyKPAWTEORBWUDBU-UHFFFAOYSA-N
MW251.37 g/mol
LogP1.21
Rot. Bonds5

About N-[(2-aminocyclohexa-1,3-dien-1-yl)methyl]-N-(methoxymethyl)piperidin-4-amine

N-[(2-aminocyclohexa-1,3-dien-1-yl)methyl]-N-(methoxymethyl)piperidin-4-amine (PubChem CID 71154231) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is N-[(2-aminocyclohexa-1,3-dien-1-yl)methyl]-N-(methoxymethyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[(2-aminocyclohexa-1,3-dien-1-yl)methyl]-N-(methoxymethyl)piperidin-4-amine
PubChem CID71154231
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC NameN-[(2-aminocyclohexa-1,3-dien-1-yl)methyl]-N-(methoxymethyl)piperidin-4-amine
SMILESCOCN(CC1=C(N)C=CCC1)C1CCNCC1
InChIInChI=1S/C14H25N3O/c1-18-11-17(13-6-8-16-9-7-13)10-12-4-2-3-5-14(12)15/h3,5,13,16H,2,4,6-11,15H2,1H3
InChIKeyKPAWTEORBWUDBU-UHFFFAOYSA-N
XLogP1.21
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-aminocyclohexa-1,3-dien-1-yl)methyl]-N-(methoxymethyl)piperidin-4-amine?
The IUPAC name of N-[(2-aminocyclohexa-1,3-dien-1-yl)methyl]-N-(methoxymethyl)piperidin-4-amine (CID 71154231) is N-[(2-aminocyclohexa-1,3-dien-1-yl)methyl]-N-(methoxymethyl)piperidin-4-amine.
What is the SMILES notation for N-[(2-aminocyclohexa-1,3-dien-1-yl)methyl]-N-(methoxymethyl)piperidin-4-amine?
The canonical SMILES for N-[(2-aminocyclohexa-1,3-dien-1-yl)methyl]-N-(methoxymethyl)piperidin-4-amine is COCN(CC1=C(N)C=CCC1)C1CCNCC1.
What is the InChIKey of N-[(2-aminocyclohexa-1,3-dien-1-yl)methyl]-N-(methoxymethyl)piperidin-4-amine?
The InChIKey is KPAWTEORBWUDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-18-11-17(13-6-8-16-9-7-13)10-12-4-2-3-5-14(12)15/h3,5,13,16H,2,4,6-11,15H2,1H3.
What are the key properties of N-[(2-aminocyclohexa-1,3-dien-1-yl)methyl]-N-(methoxymethyl)piperidin-4-amine?
N-[(2-aminocyclohexa-1,3-dien-1-yl)methyl]-N-(methoxymethyl)piperidin-4-amine has a molecular weight of 251.37 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-aminocyclohexa-1,3-dien-1-yl)methyl]-N-(methoxymethyl)piperidin-4-amine is sourced from PubChem (CID 71154231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).