N-[[4-(aminomethyl)cyclohexyl]methyl]-N'-hexan-3-ylpropane-1,3-diamine;ethane;molecular hydrogen

C19H49N3 — CID 143882693

IUPACN-[[4-(aminomethyl)cyclohexyl]methyl]-N'-hexan-3-ylpropane-1,3-diamine;ethane;molecular hydrogen
SMILESCC.CCCC(CC)NCCCNCC1CCC(CN)CC1.[H][H].[H][H].[H][H]
InChIInChI=1S/C17H37N3.C2H6.3H2/c1-3-6-17(4-2)20-12-5-11-19-14-16-9-7-15(13-18)8-10-16;1-2;;;/h15-17,19-20H,3-14,18H2,1-2H3;1-2H3;3*1H
InChIKeyBVDAOZOQDMPNHM-UHFFFAOYSA-N
MW319.62 g/mol
LogP4.66
Rot. Bonds11

About N-[[4-(aminomethyl)cyclohexyl]methyl]-N'-hexan-3-ylpropane-1,3-diamine;ethane;molecular hydrogen

N-[[4-(aminomethyl)cyclohexyl]methyl]-N'-hexan-3-ylpropane-1,3-diamine;ethane;molecular hydrogen (PubChem CID 143882693) has the molecular formula C19H49N3 and a molecular weight of 319.62 g/mol. Its IUPAC name is N-[[4-(aminomethyl)cyclohexyl]methyl]-N'-hexan-3-ylpropane-1,3-diamine;ethane;molecular hydrogen.

Molecular Properties

Compound NameN-[[4-(aminomethyl)cyclohexyl]methyl]-N'-hexan-3-ylpropane-1,3-diamine;ethane;molecular hydrogen
PubChem CID143882693
Molecular FormulaC19H49N3
Molecular Weight319.62 g/mol
Exact Mass319.39
IUPAC NameN-[[4-(aminomethyl)cyclohexyl]methyl]-N'-hexan-3-ylpropane-1,3-diamine;ethane;molecular hydrogen
SMILESCC.CCCC(CC)NCCCNCC1CCC(CN)CC1.[H][H].[H][H].[H][H]
InChIInChI=1S/C17H37N3.C2H6.3H2/c1-3-6-17(4-2)20-12-5-11-19-14-16-9-7-15(13-18)8-10-16;1-2;;;/h15-17,19-20H,3-14,18H2,1-2H3;1-2H3;3*1H
InChIKeyBVDAOZOQDMPNHM-UHFFFAOYSA-N
XLogP4.66
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.62
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-N'-hexan-3-ylpropane-1,3-diamine;ethane;molecular hydrogen?
The IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-N'-hexan-3-ylpropane-1,3-diamine;ethane;molecular hydrogen (CID 143882693) is N-[[4-(aminomethyl)cyclohexyl]methyl]-N'-hexan-3-ylpropane-1,3-diamine;ethane;molecular hydrogen.
What is the SMILES notation for N-[[4-(aminomethyl)cyclohexyl]methyl]-N'-hexan-3-ylpropane-1,3-diamine;ethane;molecular hydrogen?
The canonical SMILES for N-[[4-(aminomethyl)cyclohexyl]methyl]-N'-hexan-3-ylpropane-1,3-diamine;ethane;molecular hydrogen is CC.CCCC(CC)NCCCNCC1CCC(CN)CC1.[H][H].[H][H].[H][H].
What is the InChIKey of N-[[4-(aminomethyl)cyclohexyl]methyl]-N'-hexan-3-ylpropane-1,3-diamine;ethane;molecular hydrogen?
The InChIKey is BVDAOZOQDMPNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N3.C2H6.3H2/c1-3-6-17(4-2)20-12-5-11-19-14-16-9-7-15(13-18)8-10-16;1-2;;;/h15-17,19-20H,3-14,18H2,1-2H3;1-2H3;3*1H.
What are the key properties of N-[[4-(aminomethyl)cyclohexyl]methyl]-N'-hexan-3-ylpropane-1,3-diamine;ethane;molecular hydrogen?
N-[[4-(aminomethyl)cyclohexyl]methyl]-N'-hexan-3-ylpropane-1,3-diamine;ethane;molecular hydrogen has a molecular weight of 319.62 g/mol, XLogP of 4.66, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)cyclohexyl]methyl]-N'-hexan-3-ylpropane-1,3-diamine;ethane;molecular hydrogen is sourced from PubChem (CID 143882693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).