ethane;2-(4-methylpentyl)guanidine

C9H23N3 — CID 170602256

IUPACethane;2-(4-methylpentyl)guanidine
SMILESCC.CC(C)CCCN=C(N)N
InChIInChI=1S/C7H17N3.C2H6/c1-6(2)4-3-5-10-7(8)9;1-2/h6H,3-5H2,1-2H3,(H4,8,9,10);1-2H3
InChIKeyZQPWNJKYJXRWOG-UHFFFAOYSA-N
MW173.30 g/mol
LogP1.72
Rot. Bonds4

About ethane;2-(4-methylpentyl)guanidine

ethane;2-(4-methylpentyl)guanidine (PubChem CID 170602256) has the molecular formula C9H23N3 and a molecular weight of 173.30 g/mol. Its IUPAC name is ethane;2-(4-methylpentyl)guanidine.

Molecular Properties

Compound Nameethane;2-(4-methylpentyl)guanidine
PubChem CID170602256
Molecular FormulaC9H23N3
Molecular Weight173.30 g/mol
Exact Mass173.19
IUPAC Nameethane;2-(4-methylpentyl)guanidine
SMILESCC.CC(C)CCCN=C(N)N
InChIInChI=1S/C7H17N3.C2H6/c1-6(2)4-3-5-10-7(8)9;1-2/h6H,3-5H2,1-2H3,(H4,8,9,10);1-2H3
InChIKeyZQPWNJKYJXRWOG-UHFFFAOYSA-N
XLogP1.72
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.30
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4R)-4-(methylamino)pentyl]guanidine
CID 59032682
ethane;1-methoxy-2-(4-methylpentyl)guanidine
CID 142431870
16-methylheptadecyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 88622892
ethane;2-[4-(methylamino)-5-oxohexyl]guanidine
CID 145328889
2-(4-butyloctyl)guanidine
CID 167172231
N'-(4-methylpentyl)cyclopropanecarboximidamide
CID 63181203
5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
2-[(4S)-5,5-dihydroxy-4-(methylamino)pentyl]guanidine
CID 126727356
2-[(4R)-4-(methylamino)hexyl]guanidine
CID 134462565
2-[(4R)-4-(methylamino)-5-oxohexyl]guanidine
CID 59966003
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
octadecakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);octakis((2S)-2-amino-4-methylpentanoic acid)
CID 173449428

Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-methylpentyl)guanidine?
The IUPAC name of ethane;2-(4-methylpentyl)guanidine (CID 170602256) is ethane;2-(4-methylpentyl)guanidine.
What is the SMILES notation for ethane;2-(4-methylpentyl)guanidine?
The canonical SMILES for ethane;2-(4-methylpentyl)guanidine is CC.CC(C)CCCN=C(N)N.
What is the InChIKey of ethane;2-(4-methylpentyl)guanidine?
The InChIKey is ZQPWNJKYJXRWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3.C2H6/c1-6(2)4-3-5-10-7(8)9;1-2/h6H,3-5H2,1-2H3,(H4,8,9,10);1-2H3.
What are the key properties of ethane;2-(4-methylpentyl)guanidine?
ethane;2-(4-methylpentyl)guanidine has a molecular weight of 173.30 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-methylpentyl)guanidine is sourced from PubChem (CID 170602256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).