N-[[4-(aminomethyl)cyclohexyl]methyl]-N-(9H-fluoren-2-ylmethyl)-3,3-dimethylbutan-1-amine;ethane;fluoromethane

C31H49FN2 — CID 142934495

IUPACN-[[4-(aminomethyl)cyclohexyl]methyl]-N-(9H-fluoren-2-ylmethyl)-3,3-dimethylbutan-1-amine;ethane;fluoromethane
SMILESCC.CC(C)(C)CCN(Cc1ccc2c(c1)Cc1ccccc1-2)CC1CCC(CN)CC1.CF
InChIInChI=1S/C28H40N2.C2H6.CH3F/c1-28(2,3)14-15-30(19-22-10-8-21(18-29)9-11-22)20-23-12-13-27-25(16-23)17-24-6-4-5-7-26(24)27;2*1-2/h4-7,12-13,16,21-22H,8-11,14-15,17-20,29H2,1-3H3;1-2H3;1H3
InChIKeyPVVPSTNYJBGAFA-UHFFFAOYSA-N
MW468.75 g/mol
LogP7.87
Rot. Bonds7

About N-[[4-(aminomethyl)cyclohexyl]methyl]-N-(9H-fluoren-2-ylmethyl)-3,3-dimethylbutan-1-amine;ethane;fluoromethane

N-[[4-(aminomethyl)cyclohexyl]methyl]-N-(9H-fluoren-2-ylmethyl)-3,3-dimethylbutan-1-amine;ethane;fluoromethane (PubChem CID 142934495) has the molecular formula C31H49FN2 and a molecular weight of 468.75 g/mol. Its IUPAC name is N-[[4-(aminomethyl)cyclohexyl]methyl]-N-(9H-fluoren-2-ylmethyl)-3,3-dimethylbutan-1-amine;ethane;fluoromethane.

Molecular Properties

Compound NameN-[[4-(aminomethyl)cyclohexyl]methyl]-N-(9H-fluoren-2-ylmethyl)-3,3-dimethylbutan-1-amine;ethane;fluoromethane
PubChem CID142934495
Molecular FormulaC31H49FN2
Molecular Weight468.75 g/mol
Exact Mass468.39
IUPAC NameN-[[4-(aminomethyl)cyclohexyl]methyl]-N-(9H-fluoren-2-ylmethyl)-3,3-dimethylbutan-1-amine;ethane;fluoromethane
SMILESCC.CC(C)(C)CCN(Cc1ccc2c(c1)Cc1ccccc1-2)CC1CCC(CN)CC1.CF
InChIInChI=1S/C28H40N2.C2H6.CH3F/c1-28(2,3)14-15-30(19-22-10-8-21(18-29)9-11-22)20-23-12-13-27-25(16-23)17-24-6-4-5-7-26(24)27;2*1-2/h4-7,12-13,16,21-22H,8-11,14-15,17-20,29H2,1-3H3;1-2H3;1H3
InChIKeyPVVPSTNYJBGAFA-UHFFFAOYSA-N
XLogP7.87
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.75
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-N-(9H-fluoren-2-ylmethyl)-3,3-dimethylbutan-1-amine;ethane;fluoromethane?
The IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-N-(9H-fluoren-2-ylmethyl)-3,3-dimethylbutan-1-amine;ethane;fluoromethane (CID 142934495) is N-[[4-(aminomethyl)cyclohexyl]methyl]-N-(9H-fluoren-2-ylmethyl)-3,3-dimethylbutan-1-amine;ethane;fluoromethane.
What is the SMILES notation for N-[[4-(aminomethyl)cyclohexyl]methyl]-N-(9H-fluoren-2-ylmethyl)-3,3-dimethylbutan-1-amine;ethane;fluoromethane?
The canonical SMILES for N-[[4-(aminomethyl)cyclohexyl]methyl]-N-(9H-fluoren-2-ylmethyl)-3,3-dimethylbutan-1-amine;ethane;fluoromethane is CC.CC(C)(C)CCN(Cc1ccc2c(c1)Cc1ccccc1-2)CC1CCC(CN)CC1.CF.
What is the InChIKey of N-[[4-(aminomethyl)cyclohexyl]methyl]-N-(9H-fluoren-2-ylmethyl)-3,3-dimethylbutan-1-amine;ethane;fluoromethane?
The InChIKey is PVVPSTNYJBGAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2.C2H6.CH3F/c1-28(2,3)14-15-30(19-22-10-8-21(18-29)9-11-22)20-23-12-13-27-25(16-23)17-24-6-4-5-7-26(24)27;2*1-2/h4-7,12-13,16,21-22H,8-11,14-15,17-20,29H2,1-3H3;1-2H3;1H3.
What are the key properties of N-[[4-(aminomethyl)cyclohexyl]methyl]-N-(9H-fluoren-2-ylmethyl)-3,3-dimethylbutan-1-amine;ethane;fluoromethane?
N-[[4-(aminomethyl)cyclohexyl]methyl]-N-(9H-fluoren-2-ylmethyl)-3,3-dimethylbutan-1-amine;ethane;fluoromethane has a molecular weight of 468.75 g/mol, XLogP of 7.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)cyclohexyl]methyl]-N-(9H-fluoren-2-ylmethyl)-3,3-dimethylbutan-1-amine;ethane;fluoromethane is sourced from PubChem (CID 142934495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).