N,N-dimethyl-3-(10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-14-yl)propan-1-amine

C19H20N4O2 — CID 174930747

IUPACN,N-dimethyl-3-(10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-14-yl)propan-1-amine
SMILESCN(C)CCCN1Cc2c3ccccc3nc3c([N+](=O)[O-])ccc1c23
InChIInChI=1S/C19H20N4O2/c1-21(2)10-5-11-22-12-14-13-6-3-4-7-15(13)20-19-17(23(24)25)9-8-16(22)18(14)19/h3-4,6-9H,5,10-12H2,1-2H3
InChIKeyAEBCVMXIMIIJGR-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.57
Rot. Bonds5

About N,N-dimethyl-3-(10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-14-yl)propan-1-amine

N,N-dimethyl-3-(10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-14-yl)propan-1-amine (PubChem CID 174930747) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is N,N-dimethyl-3-(10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-14-yl)propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-(10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-14-yl)propan-1-amine
PubChem CID174930747
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC NameN,N-dimethyl-3-(10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-14-yl)propan-1-amine
SMILESCN(C)CCCN1Cc2c3ccccc3nc3c([N+](=O)[O-])ccc1c23
InChIInChI=1S/C19H20N4O2/c1-21(2)10-5-11-22-12-14-13-6-3-4-7-15(13)20-19-17(23(24)25)9-8-16(22)18(14)19/h3-4,6-9H,5,10-12H2,1-2H3
InChIKeyAEBCVMXIMIIJGR-UHFFFAOYSA-N
XLogP3.57
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-14-yl)propan-1-amine?
The IUPAC name of N,N-dimethyl-3-(10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-14-yl)propan-1-amine (CID 174930747) is N,N-dimethyl-3-(10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-14-yl)propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-(10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-14-yl)propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-(10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-14-yl)propan-1-amine is CN(C)CCCN1Cc2c3ccccc3nc3c([N+](=O)[O-])ccc1c23.
What is the InChIKey of N,N-dimethyl-3-(10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-14-yl)propan-1-amine?
The InChIKey is AEBCVMXIMIIJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-21(2)10-5-11-22-12-14-13-6-3-4-7-15(13)20-19-17(23(24)25)9-8-16(22)18(14)19/h3-4,6-9H,5,10-12H2,1-2H3.
What are the key properties of N,N-dimethyl-3-(10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-14-yl)propan-1-amine?
N,N-dimethyl-3-(10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-14-yl)propan-1-amine has a molecular weight of 336.40 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-14-yl)propan-1-amine is sourced from PubChem (CID 174930747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).