4-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)-2-methylaniline chloride

C14H24ClN3 — CID 69431612

IUPAC4-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)-2-methylaniline chloride
SMILESCc1cc(N2CCC[N+](C)(C)CC2)ccc1N.[Cl-]
InChIInChI=1S/C14H24N3.ClH/c1-12-11-13(5-6-14(12)15)16-7-4-9-17(2,3)10-8-16;/h5-6,11H,4,7-10,15H2,1-3H3;1H/q+1;/p-1
InChIKeyKXGYJBFUTPGZIQ-UHFFFAOYSA-M
MW269.82 g/mol
LogP-1.13
Rot. Bonds1

About 4-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)-2-methylaniline chloride

4-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)-2-methylaniline chloride (PubChem CID 69431612) has the molecular formula C14H24ClN3 and a molecular weight of 269.82 g/mol. Its IUPAC name is 4-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)-2-methylaniline chloride.

Molecular Properties

Compound Name4-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)-2-methylaniline chloride
PubChem CID69431612
Molecular FormulaC14H24ClN3
Molecular Weight269.82 g/mol
Exact Mass269.17
IUPAC Name4-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)-2-methylaniline chloride
SMILESCc1cc(N2CCC[N+](C)(C)CC2)ccc1N.[Cl-]
InChIInChI=1S/C14H24N3.ClH/c1-12-11-13(5-6-14(12)15)16-7-4-9-17(2,3)10-8-16;/h5-6,11H,4,7-10,15H2,1-3H3;1H/q+1;/p-1
InChIKeyKXGYJBFUTPGZIQ-UHFFFAOYSA-M
XLogP-1.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)-2-methylaniline chloride?
The IUPAC name of 4-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)-2-methylaniline chloride (CID 69431612) is 4-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)-2-methylaniline chloride.
What is the SMILES notation for 4-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)-2-methylaniline chloride?
The canonical SMILES for 4-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)-2-methylaniline chloride is Cc1cc(N2CCC[N+](C)(C)CC2)ccc1N.[Cl-].
What is the InChIKey of 4-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)-2-methylaniline chloride?
The InChIKey is KXGYJBFUTPGZIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H24N3.ClH/c1-12-11-13(5-6-14(12)15)16-7-4-9-17(2,3)10-8-16;/h5-6,11H,4,7-10,15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)-2-methylaniline chloride?
4-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)-2-methylaniline chloride has a molecular weight of 269.82 g/mol, XLogP of -1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)-2-methylaniline chloride is sourced from PubChem (CID 69431612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).