1-tert-butyl-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine

C15H27N5 — CID 110966440

IUPAC1-tert-butyl-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESC/N=C(/NCCCCNc1ccccn1)NC(C)(C)C
InChIInChI=1S/C15H27N5/c1-15(2,3)20-14(16-4)19-12-8-7-11-18-13-9-5-6-10-17-13/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,17,18)(H2,16,19,20)
InChIKeyNYKCLMSREUNCQZ-UHFFFAOYSA-N
MW277.42 g/mol
LogP2.24
Rot. Bonds6

About 1-tert-butyl-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine

1-tert-butyl-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine (PubChem CID 110966440) has the molecular formula C15H27N5 and a molecular weight of 277.42 g/mol. Its IUPAC name is 1-tert-butyl-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
PubChem CID110966440
Molecular FormulaC15H27N5
Molecular Weight277.42 g/mol
Exact Mass277.23
IUPAC Name1-tert-butyl-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESC/N=C(/NCCCCNc1ccccn1)NC(C)(C)C
InChIInChI=1S/C15H27N5/c1-15(2,3)20-14(16-4)19-12-8-7-11-18-13-9-5-6-10-17-13/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,17,18)(H2,16,19,20)
InChIKeyNYKCLMSREUNCQZ-UHFFFAOYSA-N
XLogP2.24
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-methyl-1-(3-phenoxypropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111417975
2-methyl-1-(4-methylpentyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111943538
1-tert-butyl-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 110966441
1-cyano-2-methyl-3-[3-(pyridin-2-ylamino)propyl]guanidine
CID 90667253
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111882941
1-(4-ethoxybutyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111945806
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111361943
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111971480
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111856128
2-methyl-1-[4-(pyridin-2-ylamino)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848516
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111387193
N,N'-dipyridin-2-ylnonane-1,9-diamine
CID 86213861

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The IUPAC name of 1-tert-butyl-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine (CID 110966440) is 1-tert-butyl-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine is C/N=C(/NCCCCNc1ccccn1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The InChIKey is NYKCLMSREUNCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5/c1-15(2,3)20-14(16-4)19-12-8-7-11-18-13-9-5-6-10-17-13/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,17,18)(H2,16,19,20).
What are the key properties of 1-tert-butyl-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine?
1-tert-butyl-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine has a molecular weight of 277.42 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine is sourced from PubChem (CID 110966440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).