N-(cyclohexatrienylmethyl)-N-(cyclohexa-1,2,5-trien-1-ylmethyl)-2-methylpropan-2-amine

C18H22N+ — CID 101246717

IUPACN-(cyclohexatrienylmethyl)-N-(cyclohexa-1,2,5-trien-1-ylmethyl)-2-methylpropan-2-amine
SMILESCC(C)(C)N(CC1=C=CCC=C1)CC1=CC=CC=[C+]1
InChIInChI=1S/C18H22N/c1-18(2,3)19(14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17/h4,6-10,12H,5,14-15H2,1-3H3/q+1
InChIKeyFAZKFIAHETWNNM-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.98
Rot. Bonds4

About N-(cyclohexatrienylmethyl)-N-(cyclohexa-1,2,5-trien-1-ylmethyl)-2-methylpropan-2-amine

N-(cyclohexatrienylmethyl)-N-(cyclohexa-1,2,5-trien-1-ylmethyl)-2-methylpropan-2-amine (PubChem CID 101246717) has the molecular formula C18H22N+ and a molecular weight of 252.38 g/mol. Its IUPAC name is N-(cyclohexatrienylmethyl)-N-(cyclohexa-1,2,5-trien-1-ylmethyl)-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-(cyclohexatrienylmethyl)-N-(cyclohexa-1,2,5-trien-1-ylmethyl)-2-methylpropan-2-amine
PubChem CID101246717
Molecular FormulaC18H22N+
Molecular Weight252.38 g/mol
Exact Mass252.17
IUPAC NameN-(cyclohexatrienylmethyl)-N-(cyclohexa-1,2,5-trien-1-ylmethyl)-2-methylpropan-2-amine
SMILESCC(C)(C)N(CC1=C=CCC=C1)CC1=CC=CC=[C+]1
InChIInChI=1S/C18H22N/c1-18(2,3)19(14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17/h4,6-10,12H,5,14-15H2,1-3H3/q+1
InChIKeyFAZKFIAHETWNNM-UHFFFAOYSA-N
XLogP3.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-2-cyclohexa-1,2,5-trien-1-ylethenyl]cyclohexatriene
CID 101486820
3-methylcyclohexa-1,2,4-triene
CID 91064189
3-methylsulfanylcyclohexa-1,2,4-triene
CID 123407529
N,N-bis[(2-bromophenyl)methyl]-2-methylpropan-2-amine
CID 90670860
1-cyclohepta-1,3,5-trien-1-yl-N,N-dimethylmethanamine
CID 142160073
3-[(1Z)-octa-1,3-dienyl]cyclohexa-1,2,4-triene
CID 100999649
N,N-dimethylcyclohepta-1,3,5-trien-1-amine
CID 13380462
N'-amino-N'-[(E)-cyclohexa-2,4-dien-1-ylideneamino]ethane-1,2-diamine
CID 143513033
N,N-dimethylcyclooctatetraenamine
CID 153395011
bicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene
CID 71437852
11-methyl-9-oxatricyclo[8.5.0.02,8]pentadeca-1(10),2,3,5,7,11,14-heptaene;propane
CID 143232246
ethane;ethene;3-methylcyclohepta-1,3,5-triene
CID 144635732

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexatrienylmethyl)-N-(cyclohexa-1,2,5-trien-1-ylmethyl)-2-methylpropan-2-amine?
The IUPAC name of N-(cyclohexatrienylmethyl)-N-(cyclohexa-1,2,5-trien-1-ylmethyl)-2-methylpropan-2-amine (CID 101246717) is N-(cyclohexatrienylmethyl)-N-(cyclohexa-1,2,5-trien-1-ylmethyl)-2-methylpropan-2-amine.
What is the SMILES notation for N-(cyclohexatrienylmethyl)-N-(cyclohexa-1,2,5-trien-1-ylmethyl)-2-methylpropan-2-amine?
The canonical SMILES for N-(cyclohexatrienylmethyl)-N-(cyclohexa-1,2,5-trien-1-ylmethyl)-2-methylpropan-2-amine is CC(C)(C)N(CC1=C=CCC=C1)CC1=CC=CC=[C+]1.
What is the InChIKey of N-(cyclohexatrienylmethyl)-N-(cyclohexa-1,2,5-trien-1-ylmethyl)-2-methylpropan-2-amine?
The InChIKey is FAZKFIAHETWNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N/c1-18(2,3)19(14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17/h4,6-10,12H,5,14-15H2,1-3H3/q+1.
What are the key properties of N-(cyclohexatrienylmethyl)-N-(cyclohexa-1,2,5-trien-1-ylmethyl)-2-methylpropan-2-amine?
N-(cyclohexatrienylmethyl)-N-(cyclohexa-1,2,5-trien-1-ylmethyl)-2-methylpropan-2-amine has a molecular weight of 252.38 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexatrienylmethyl)-N-(cyclohexa-1,2,5-trien-1-ylmethyl)-2-methylpropan-2-amine is sourced from PubChem (CID 101246717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).