butane;1-N'-[2-[(1S,4R)-4,5-dimethylcyclopent-2-en-1-yl]propan-2-yl]-1-N-methylethane-1,1-diamine

C17H36N2 — CID 54472086

IUPACbutane;1-N'-[2-[(1S,4R)-4,5-dimethylcyclopent-2-en-1-yl]propan-2-yl]-1-N-methylethane-1,1-diamine
SMILESCCCC.CNC(C)NC(C)(C)[C@H]1C=C[C@@H](C)C1C
InChIInChI=1S/C13H26N2.C4H10/c1-9-7-8-12(10(9)2)13(4,5)15-11(3)14-6;1-3-4-2/h7-12,14-15H,1-6H3;3-4H2,1-2H3/t9-,10?,11?,12+;/m1./s1
InChIKeyXJBCVSFEESSZIA-NVHVCUPZSA-N
MW268.49 g/mol
LogP4.18
Rot. Bonds5

About butane;1-N'-[2-[(1S,4R)-4,5-dimethylcyclopent-2-en-1-yl]propan-2-yl]-1-N-methylethane-1,1-diamine

butane;1-N'-[2-[(1S,4R)-4,5-dimethylcyclopent-2-en-1-yl]propan-2-yl]-1-N-methylethane-1,1-diamine (PubChem CID 54472086) has the molecular formula C17H36N2 and a molecular weight of 268.49 g/mol. Its IUPAC name is butane;1-N'-[2-[(1S,4R)-4,5-dimethylcyclopent-2-en-1-yl]propan-2-yl]-1-N-methylethane-1,1-diamine.

Molecular Properties

Compound Namebutane;1-N'-[2-[(1S,4R)-4,5-dimethylcyclopent-2-en-1-yl]propan-2-yl]-1-N-methylethane-1,1-diamine
PubChem CID54472086
Molecular FormulaC17H36N2
Molecular Weight268.49 g/mol
Exact Mass268.29
IUPAC Namebutane;1-N'-[2-[(1S,4R)-4,5-dimethylcyclopent-2-en-1-yl]propan-2-yl]-1-N-methylethane-1,1-diamine
SMILESCCCC.CNC(C)NC(C)(C)[C@H]1C=C[C@@H](C)C1C
InChIInChI=1S/C13H26N2.C4H10/c1-9-7-8-12(10(9)2)13(4,5)15-11(3)14-6;1-3-4-2/h7-12,14-15H,1-6H3;3-4H2,1-2H3/t9-,10?,11?,12+;/m1./s1
InChIKeyXJBCVSFEESSZIA-NVHVCUPZSA-N
XLogP4.18
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.49
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-N-[(Z)-7-fluoronon-6-enyl]-1-N'-(1-methylcyclopent-3-en-1-yl)ethene-1,1-diamine
CID 143831275
N-(7-fluorodecyl)-N'-(1-methylcyclopent-3-en-1-yl)methanediamine
CID 143831240
N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-amine
CID 19379784
carbanide;1-N'-(2-cyclopent-3-en-1-ylpropan-2-yl)-1-N,2,2-trimethylpropane-1,1-diamine;dichlorozirconium(2+)
CID 20647672
4-methyl-4-N-[(Z)-5-methylhept-2-enyl]-1-N-(3-methylpentan-3-yl)pentane-1,4-diamine
CID 89131267
5-methyl-5-N-[(Z)-5-methylhept-2-enyl]-1-N-(3-methylpentan-3-yl)heptane-1,5-diamine
CID 89131268
12-N,17-N-diethyl-17,18,19-trimethylicosa-7,14-diene-3,12,17-triamine
CID 123187557
N,7-diethyl-8-methyl-3-propylnon-4-en-1-amine
CID 123456354
N'-but-3-en-2-yl-N-(2-but-2-enyl-3-ethylhex-4-enyl)methanediamine
CID 123573653
N-butan-2-yl-3-ethyl-5,9-dimethyl-1,2,3,4,5,6,9,10-octahydroazecin-2-amine
CID 124034470
1-N'-(5-ethyl-4-methyloct-7-en-4-yl)-2-methylbutane-1,1-diamine
CID 124182534
6-Ethyl-7-methyl-7-propyl-1,2,5,6-tetrahydroazepin-2-amine
CID 124183212

Frequently Asked Questions

What is the IUPAC name of butane;1-N'-[2-[(1S,4R)-4,5-dimethylcyclopent-2-en-1-yl]propan-2-yl]-1-N-methylethane-1,1-diamine?
The IUPAC name of butane;1-N'-[2-[(1S,4R)-4,5-dimethylcyclopent-2-en-1-yl]propan-2-yl]-1-N-methylethane-1,1-diamine (CID 54472086) is butane;1-N'-[2-[(1S,4R)-4,5-dimethylcyclopent-2-en-1-yl]propan-2-yl]-1-N-methylethane-1,1-diamine.
What is the SMILES notation for butane;1-N'-[2-[(1S,4R)-4,5-dimethylcyclopent-2-en-1-yl]propan-2-yl]-1-N-methylethane-1,1-diamine?
The canonical SMILES for butane;1-N'-[2-[(1S,4R)-4,5-dimethylcyclopent-2-en-1-yl]propan-2-yl]-1-N-methylethane-1,1-diamine is CCCC.CNC(C)NC(C)(C)[C@H]1C=C[C@@H](C)C1C.
What is the InChIKey of butane;1-N'-[2-[(1S,4R)-4,5-dimethylcyclopent-2-en-1-yl]propan-2-yl]-1-N-methylethane-1,1-diamine?
The InChIKey is XJBCVSFEESSZIA-NVHVCUPZSA-N. The full InChI is InChI=1S/C13H26N2.C4H10/c1-9-7-8-12(10(9)2)13(4,5)15-11(3)14-6;1-3-4-2/h7-12,14-15H,1-6H3;3-4H2,1-2H3/t9-,10?,11?,12+;/m1./s1.
What are the key properties of butane;1-N'-[2-[(1S,4R)-4,5-dimethylcyclopent-2-en-1-yl]propan-2-yl]-1-N-methylethane-1,1-diamine?
butane;1-N'-[2-[(1S,4R)-4,5-dimethylcyclopent-2-en-1-yl]propan-2-yl]-1-N-methylethane-1,1-diamine has a molecular weight of 268.49 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-N'-[2-[(1S,4R)-4,5-dimethylcyclopent-2-en-1-yl]propan-2-yl]-1-N-methylethane-1,1-diamine is sourced from PubChem (CID 54472086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).