[4-(aminomethyl)phenyl]methanamine;cyclohexanamine;N,1-dimethylpiperidin-4-amine;[3-(trifluoromethyl)phenyl]methanamine

C29H49F3N6 — CID 70122063

IUPAC[4-(aminomethyl)phenyl]methanamine;cyclohexanamine;N,1-dimethylpiperidin-4-amine;[3-(trifluoromethyl)phenyl]methanamine
SMILESCNC1CCN(C)CC1.NC1CCCCC1.NCc1ccc(CN)cc1.NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H8F3N.C8H12N2.C7H16N2.C6H13N/c9-8(10,11)7-3-1-2-6(4-7)5-12;9-5-7-1-2-8(6-10)4-3-7;1-8-7-3-5-9(2)6-4-7;7-6-4-2-1-3-5-6/h1-4H,5,12H2;1-4H,5-6,9-10H2;7-8H,3-6H2,1-2H3;6H,1-5,7H2
InChIKeyNYIFJINVNFOEGU-UHFFFAOYSA-N
MW538.75 g/mol
LogP4.35
Rot. Bonds4

About [4-(aminomethyl)phenyl]methanamine;cyclohexanamine;N,1-dimethylpiperidin-4-amine;[3-(trifluoromethyl)phenyl]methanamine

[4-(aminomethyl)phenyl]methanamine;cyclohexanamine;N,1-dimethylpiperidin-4-amine;[3-(trifluoromethyl)phenyl]methanamine (PubChem CID 70122063) has the molecular formula C29H49F3N6 and a molecular weight of 538.75 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl]methanamine;cyclohexanamine;N,1-dimethylpiperidin-4-amine;[3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl]methanamine;cyclohexanamine;N,1-dimethylpiperidin-4-amine;[3-(trifluoromethyl)phenyl]methanamine
PubChem CID70122063
Molecular FormulaC29H49F3N6
Molecular Weight538.75 g/mol
Exact Mass538.40
IUPAC Name[4-(aminomethyl)phenyl]methanamine;cyclohexanamine;N,1-dimethylpiperidin-4-amine;[3-(trifluoromethyl)phenyl]methanamine
SMILESCNC1CCN(C)CC1.NC1CCCCC1.NCc1ccc(CN)cc1.NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H8F3N.C8H12N2.C7H16N2.C6H13N/c9-8(10,11)7-3-1-2-6(4-7)5-12;9-5-7-1-2-8(6-10)4-3-7;1-8-7-3-5-9(2)6-4-7;7-6-4-2-1-3-5-6/h1-4H,5,12H2;1-4H,5-6,9-10H2;7-8H,3-6H2,1-2H3;6H,1-5,7H2
InChIKeyNYIFJINVNFOEGU-UHFFFAOYSA-N
XLogP4.35
TPSA119.35 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.75
LogP ≤ 54.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl]methanamine;cyclohexanamine;N,1-dimethylpiperidin-4-amine;[3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [4-(aminomethyl)phenyl]methanamine;cyclohexanamine;N,1-dimethylpiperidin-4-amine;[3-(trifluoromethyl)phenyl]methanamine (CID 70122063) is [4-(aminomethyl)phenyl]methanamine;cyclohexanamine;N,1-dimethylpiperidin-4-amine;[3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [4-(aminomethyl)phenyl]methanamine;cyclohexanamine;N,1-dimethylpiperidin-4-amine;[3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [4-(aminomethyl)phenyl]methanamine;cyclohexanamine;N,1-dimethylpiperidin-4-amine;[3-(trifluoromethyl)phenyl]methanamine is CNC1CCN(C)CC1.NC1CCCCC1.NCc1ccc(CN)cc1.NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of [4-(aminomethyl)phenyl]methanamine;cyclohexanamine;N,1-dimethylpiperidin-4-amine;[3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is NYIFJINVNFOEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N.C8H12N2.C7H16N2.C6H13N/c9-8(10,11)7-3-1-2-6(4-7)5-12;9-5-7-1-2-8(6-10)4-3-7;1-8-7-3-5-9(2)6-4-7;7-6-4-2-1-3-5-6/h1-4H,5,12H2;1-4H,5-6,9-10H2;7-8H,3-6H2,1-2H3;6H,1-5,7H2.
What are the key properties of [4-(aminomethyl)phenyl]methanamine;cyclohexanamine;N,1-dimethylpiperidin-4-amine;[3-(trifluoromethyl)phenyl]methanamine?
[4-(aminomethyl)phenyl]methanamine;cyclohexanamine;N,1-dimethylpiperidin-4-amine;[3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 538.75 g/mol, XLogP of 4.35, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl]methanamine;cyclohexanamine;N,1-dimethylpiperidin-4-amine;[3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 70122063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).